4-[rel-(3aR,7aS)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0124 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 461.49 |
| Molecular Formula: | C23 H26 F3 N5 O2 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(c1cnn(CC)c1C)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0316 |
| logD: | 2.0316 |
| logSw: | -2.6158 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.33 |
| InChI Key: | COQOFBZVJBINGQ-HTAPYJJXSA-N |