4-[rel-(3aR,7aS)-2-(1-ethyl-1H-pyrazole-4-sulfonyl)-7a-(methoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(1-ethyl-1H-pyrazole-4-sulfonyl)-7a-(methoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(1-ethyl-1H-pyrazole-4-sulfonyl)-7a-(methoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0282 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(1-ethyl-1H-pyrazole-4-sulfonyl)-7a-(methoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 497.54 |
| Molecular Formula: | C22 H26 F3 N5 O3 S |
| Smiles: | CCn1cc(cn1)S(N1C[C@H]2CN(CC[C@]2(C1)COC)c1ccc(C#N)c(c1)C(F)(F)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0834 |
| logD: | 2.0834 |
| logSw: | -2.8204 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 75.279 |
| InChI Key: | IINJPHSOLGUOCF-DYESRHJHSA-N |