4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(6-hydroxypyridine-3-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(6-hydroxypyridine-3-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(6-hydroxypyridine-3-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5002 |
| Compound Name: | 4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(6-hydroxypyridine-3-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 446.43 |
| Molecular Formula: | C22 H21 F3 N4 O3 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1ccc(nc1)O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4207 |
| logD: | 1.1959 |
| logSw: | -2.0384 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.802 |
| InChI Key: | JSWDAMZEZJWAEW-IIBYNOLFSA-N |