A1JL4
Summary
| Name: | (S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(2-methyl-1H-indol-3-yl)acetamide |
| Synonyms: | ~{N}-[(1~{S})-1-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-(4-~{tert}-butylphenyl)-1,2,4-triazol-3-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-(2-methyl-1~{H}-indol-3-yl)ethanamide |
| Formula: | C33 H34 F2 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 616.724 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-(4-~{tert}-butylphenyl)-1,2,4-triazol-3-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-(2-methyl-1~{H}-indol-3-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H34F2N6O2S/c1-19-26(25-7-5-6-8-27(25)37-19)17-30(43)38-28(15-20-13-22(34)16-23(35)14-20)31-39-40-32(44-18-29(36)42)41(31)24-11-9-21(10-12-24)33(2,3)4/h5-14,16,28,37H,15,17-18H2,1-4H3,(H2,36,42)(H,38,43)/t28-/m0/s1 |
| InChIKey | InChI | 1.06 | ZMGKMGAHWSAJIU-NDEPHWFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4nnc(SCC(N)=O)n4c5ccc(cc5)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1[nH]c2ccccc2c1CC(=O)N[CH](Cc3cc(F)cc(F)c3)c4nnc(SCC(N)=O)n4c5ccc(cc5)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)N |
