Chemical : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(4S)-7-cyano-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidine-1-carboxamide
Casrn : 1140490-71-6 |
MolName : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(4S)-7-cyano-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidine-1-carboxamide |
MolecularFormula : C25H25N6O2Cl |
Smiles : Cc1nnc([C@@H](CCC2)N2C(N[C@@H]2c(ccc(C#N)c3)c3OCC2)=O)n1Cc(cc1)ccc1Cl |
InChI : InChI=1S/C25H25ClN6O2/c1-16-29-30-24(32(16)15-17-4-7-19(26)8-5-17)22-3-2-11-31(22)25(33)28-21-10-12-34-23-13-18(14-27)6-9-20(21)23/h4-9,13,21-22H,2-3,10-12,15H2,1H3,(H,28,33)/t21-,22+/m0/s1 |
InChIK : PUYKNPPLEVQIPY-FCHUYYIVSA-N |
CanonicalSyTyLFy : 7aa061e61f9415e |
TotalMolweight : 476.967 |
Molweight : 476.967 |
MonoisotopicMass : 476.172751 |
CLogP : 3.6392 |
CLogS : -3.4 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 358.96 |
Relative PSA : 0.22404 |
PolarSurfaceArea : 96.07 |
Druglikeness : 1.139 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55882 |
Molecula Flexibility : 0.37294 |
Molecular Complexity : 0.90374 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 2 |
Aromatic Nitrogens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
2 Click to Load Molecule - (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(4S)-7-cyano-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidine-1-carboxamide
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