4-[rel-(3aR,7aR)-3a-(hydroxymethyl)-5-(1-methyl-1H-pyrazole-4-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-3a-(hydroxymethyl)-5-(1-methyl-1H-pyrazole-4-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-3a-(hydroxymethyl)-5-(1-methyl-1H-pyrazole-4-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0138 |
| Compound Name: | 4-[rel-(3aR,7aR)-3a-(hydroxymethyl)-5-(1-methyl-1H-pyrazole-4-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 433.43 |
| Molecular Formula: | C21 H22 F3 N5 O2 |
| Smiles: | [H]OC[C@@]12CN(CC[C@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1cnn(C)c1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2072 |
| logD: | 1.2072 |
| logSw: | -2.2063 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.214 |
| InChI Key: | SORCBTUSFJXYHH-OXQOHEQNSA-N |