4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0149 |
| Compound Name: | 4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 449.43 |
| Molecular Formula: | C20 H22 F3 N7 O2 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(CCn1cnnn1)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8319 |
| logD: | 0.8318 |
| logSw: | -2.1562 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.041 |
| InChI Key: | LOWFQPPARPKDAP-HNAYVOBHSA-N |