4-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-(pyrazine-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-(pyrazine-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-(pyrazine-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0042 |
| Compound Name: | 4-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-(pyrazine-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 431.42 |
| Molecular Formula: | C21 H20 F3 N5 O2 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(c1cnccn1)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2864 |
| logD: | 1.2864 |
| logSw: | -1.7821 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.971 |
| InChI Key: | XDBMHEDMDNFSKQ-MGPUTAFESA-N |