5,6-diamino-3-(3-fluorophenyl)-8-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
Formula:C23H22N7O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5,6-diamino-3-(3-fluorophenyl)-8-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is a drug-like molecule.
| MolName | 5,6-diamino-3-(3-fluorophenyl)-8-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile |
| MolecularFormula | C23H22N7O2F |
| Smiles | Nc(c1c(N)nc2N3C[C@H](CO)CCC3)nc(N(C(C3)=O)c4cccc(F)c4)c3c1c2C#N |
| InChI | InChI=1S/C23H22FN7O2/c24-13-4-1-5-14(7-13)31-17(33)8-15-18-16(9-25)22(30-6-2-3-12(10-30)11-32)28-20(26)19(18)21(27)29-23(15)31/h1,4-5,7,12,32H,2-3,6,8,10-11H2,(H2,26,28)(H2,27,29)/t12-/m1/s1 |
| InChIK | PAZCVJVIESBYEC-GFCCVEGCSA-N |
| TotalMolweight | 447.473 |
| Molweight | 447.473 |
| MonoisotopicMass | 447.181901 |
| CLogP | 2.2993 |
| CLogS | -8.003 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 323 |
| Relative PSA | 0.30737 |
| PolarSurfaceArea | 145.39 |
| Druglikeness | -5.6548 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
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1 - 5,6-diamino-3-(3-fluorophenyl)-8-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile | 2 - 5,6-diamino-3-(3-fluorophenyl)-8-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
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