Chemical : (2R,3R)-2,3-Dihydroxybutanedioic acid--5-fluoro-1-(2-fluorophenyl)-3-{[(3S)-piperidin-3-yl]methoxy}-1H-indazole (1/1)
Casrn : 1050210-94-0 |
MolName : (2R,3R)-2,3-Dihydroxybutanedioic acid--5-fluoro-1-(2-fluorophenyl)-3-{[(3S)-piperidin-3-yl]methoxy}-1H-indazole (1/1) |
MolecularFormula : C19H19N3OF2.C4H6O6 |
Smiles : O[C@H]([C@H](C(O)=O)O)C(O)=O.Fc(cc1)cc2c1n(-c(cccc1)c1F)nc2OC[C@@H]1CNCCC1 |
InChI : InChI=1S/C19H19F2N3O.C4H6O6/c20-14-7-8-17-15(10-14)19(25-12-13-4-3-9-22-11-13)23-24(17)18-6-2-1-5-16(18)21;5-1(3(7)8)2(6)4(9)10/h1-2,5-8,10,13,22H,3-4,9,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1 |
InChIK : ZZWLKJMHNKQSJP-TZXXFBNGSA-N |
CanonicalSyTyLFy : cab61d2992277587 |
TotalMolweight : 493.461 |
Molweight : 343.376 |
MonoisotopicMass : 343.149618 |
CLogP : 3.0712 |
CLogS : -4.624 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 257.54 |
Relative PSA : 0.1526 |
PolarSurfaceArea : 39.08 |
Druglikeness : 0.96649 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.30144 |
Molecular Complexity : 0.8737 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
2 Click to Load Molecule - (2R,3R)-2,3-Dihydroxybutanedioic acid--5-fluoro-1-(2-fluorophenyl)-3-{[(3S)-piperidin-3-yl]methoxy}-1H-indazole (1/1)
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