1-[rel-(3aR,7aR)-2-[(3,5-difluorophenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-[(3,5-difluorophenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
1-[rel-(3aR,7aR)-2-[(3,5-difluorophenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one
Compound characteristics
| Compound ID: | SB23-0736 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-[(3,5-difluorophenyl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-methoxyethan-1-one |
| Molecular Weight: | 405.45 |
| Molecular Formula: | C20 H25 F2 N5 O2 |
| Smiles: | Cc1nc([C@]23CCN(C[C@@H]3CN(Cc3cc(cc(c3)F)F)C2)C(COC)=O)[nH]n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2704 |
| logD: | -1.7442 |
| logSw: | -1.9297 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.08 |
| InChI Key: | IQQWRFRIROPUGJ-FOIQADDNSA-N |