4-[rel-(3aR,7aS)-2-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0113 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 489.5 |
| Molecular Formula: | C24 H26 F3 N5 O3 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(CN1C(C)=CC(C)=NC1=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.714 |
| logD: | 1.7139 |
| logSw: | -2.4365 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.343 |
| InChI Key: | NCVSVKHCYXHJLU-FDDCHVKYSA-N |