4-{rel-(3aR,7aS)-3a-(hydroxymethyl)-2-[(pyridin-4-yl)acetyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aS)-3a-(hydroxymethyl)-2-[(pyridin-4-yl)acetyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aS)-3a-(hydroxymethyl)-2-[(pyridin-4-yl)acetyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-5083 |
| Compound Name: | 4-{rel-(3aR,7aS)-3a-(hydroxymethyl)-2-[(pyridin-4-yl)acetyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 444.46 |
| Molecular Formula: | C23 H23 F3 N4 O2 |
| Smiles: | [H]OC[C@@]12CN(C[C@H]2CCN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(Cc1ccncc1)=O |
| Stereo: | RELATIVE |
| logP: | 1.9256 |
| logD: | 1.9129 |
| logSw: | -2.4623 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.306 |
| InChI Key: | YGOCLJIUMJALLN-XMSQKQJNSA-N |