A1JL6
Summary
| Name: | (S)-N-(1-(4-(4-(tert-Butyl)phenyl)-5-((2-(methylamino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide |
| Synonyms: | ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-[2-(methylamino)-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamide |
| Formula: | C34 H35 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 648.741 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-[2-(methylamino)-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H35F3N6O2S/c1-19-26(27-16-22(35)8-11-28(27)39-19)17-30(44)40-29(14-20-12-23(36)15-24(37)13-20)32-41-42-33(46-18-31(45)38-5)43(32)25-9-6-21(7-10-25)34(2,3)4/h6-13,15-16,29,39H,14,17-18H2,1-5H3,(H,38,45)(H,40,44)/t29-/m0/s1 |
| InChIKey | InChI | 1.06 | KMPRDZFICMEYTA-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CSc1nnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccc(F)cc34)n1c5ccc(cc5)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CNC(=O)CSc1nnc([CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccc(F)cc34)n1c5ccc(cc5)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2cc(ccc2[nH]1)F)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2cc(ccc2[nH]1)F)CC(=O)NC(Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)NC |
