4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(pyrimidine-5-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(pyrimidine-5-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(pyrimidine-5-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0234 |
| Compound Name: | 4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(pyrimidine-5-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 445.44 |
| Molecular Formula: | C22 H22 F3 N5 O2 |
| Smiles: | COC[C@]12CCN(C[C@@H]2CN(C1)C(c1cncnc1)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2613 |
| logD: | 1.2613 |
| logSw: | -1.9969 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 66.464 |
| InChI Key: | NLUUDMMIUBTOQD-LAUBAEHRSA-N |