4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5111 |
| Compound Name: | 4-[rel-(3aR,7aR)-7a-(hydroxymethyl)-5-(3-methyl-1H-pyrazole-5-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@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1cc(C)n[nH]1)=O |
| Stereo: | RELATIVE |
| logP: | 1.9641 |
| logD: | 1.964 |
| logSw: | -2.8516 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 76.973 |
| InChI Key: | RBLYKMJSQVKBNY-FOIQADDNSA-N |