Y6I
Summary
| Name: | [3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6H-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate |
| Formula: | C22 H21 F4 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 523.44 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6H-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl 2-(1,4,6,7-tetrahydro-[1,2,3]triazolo[4,5-c]pyridin-5-ylcarbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[NH]nnc2C1 |
| InChI | InChI | 1.06 | InChI=1S/C22H21F4N7O4/c23-15-9-13(1-2-19(15)37-22(24,25)26)12-36-21(35)31-5-3-14-10-17(29-33(14)8-7-31)20(34)32-6-4-16-18(11-32)28-30-27-16/h1-2,9-10H,3-8,11-12H2,(H,27,28,30) |
| InChIKey | InChI | 1.06 | VKVXAFZJLAELDA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5[nH]nnc5C4)ccc1OC(F)(F)F |
| SMILES | CACTVS | 3.385 | Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5[nH]nnc5C4)ccc1OC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1COC(=O)N2CCc3cc(nn3CC2)C(=O)N4CCc5c(nn[nH]5)C4)F)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1COC(=O)N2CCc3cc(nn3CC2)C(=O)N4CCc5c(nn[nH]5)C4)F)OC(F)(F)F |
