4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0619 |
| Compound Name: | 4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 489.54 |
| Molecular Formula: | C25 H30 F3 N5 O2 |
| Smiles: | CCn1c(C)c(cn1)C(N1C[C@H]2CN(CC[C@]2(C1)COCC)c1ccc(C#N)c(c1)C(F)(F)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.9331 |
| logD: | 2.9331 |
| logSw: | -3.0406 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 59.274 |
| InChI Key: | FHPLAQNFWVMVAH-YADARESESA-N |