YD0
Summary
| Name: | (2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| Formula: | C25 H28 F3 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 503.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| OpenEye OEToolkits | 2.0.7 | (~{E})-1-[(3~{a}~{S},8~{a}~{R})-2-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethyloxy)phenyl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)N1CCc2[NH]ncc2C1 |
| InChI | InChI | 1.06 | InChI=1S/C25H28F3N5O3/c26-25(27,28)36-21-4-1-17(2-5-21)3-6-23(34)31-10-7-18-14-33(15-19(18)8-11-31)24(35)32-12-9-22-20(16-32)13-29-30-22/h1-6,13,18-19H,7-12,14-16H2,(H,29,30) |
| InChIKey | InChI | 1.06 | MPHFCBRUZUBYDX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)N4CCc5c(cn[nH]5)C4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)N4CCc5c(cn[nH]5)C4)OC(F)(F)F |
