(5E)-2-amino-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
Formula:C26H19N4OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-2-amino-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is a drug-like molecule.
| MolName | (5E)-2-amino-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile |
| MolecularFormula | C26H19N4OBr |
| Smiles | CC(/C(/c1c(C)c(C#N)c(N)nc11)=C\c(cc2)cc(Br)c2OCc2ccccc2)=C1C#N |
| InChI | InChI=1S/C26H19BrN4O/c1-15-19(24-16(2)21(13-29)26(30)31-25(24)20(15)12-28)10-18-8-9-23(22(27)11-18)32-14-17-6-4-3-5-7-17/h3-11H,14H2,1-2H3,(H2,30,31) |
| InChIK | WSVJVGAZIKFDFN-UHFFFAOYSA-N |
| TotalMolweight | 483.368 |
| Molweight | 483.368 |
| MonoisotopicMass | 482.074222 |
| CLogP | 4.5514 |
| CLogS | -7.058 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 344.52 |
| Relative PSA | 0.18391 |
| PolarSurfaceArea | 95.72 |
| Druglikeness | -6.7447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-2-amino-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile | 2 - (5E)-2-amino-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
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