A1I6R
Summary
| Name: | 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid |
| Formula: | C33 H30 Cl2 F3 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 692.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H30Cl2F3N3O6/c1-32(2,3)47-31(45)40-13-5-6-18(16-40)17-46-26-14-19(30(43)44)9-11-21(26)28-22-15-20(34)10-12-25(22)41(39-28)29(42)27-23(33(36,37)38)7-4-8-24(27)35/h4,7-12,14-15,18H,5-6,13,16-17H2,1-3H3,(H,43,44)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | MKGRWYUFQPHJIE-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[CH](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCC[C@@H](C1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCCC(C1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O |
