T78
Summary
| Name: | (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide |
| Formula: | C20 H19 Cl F4 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 518.849 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(2-chloranyl-4-methyl-pyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C20H19ClF4N6O4/c1-4-30-13(8-32)29-31(19(30)34)16-12(22)7-11(18(28-16)35-10(3)20(23,24)25)17(33)27-14-9(2)5-6-26-15(14)21/h5-7,10,32H,4,8H2,1-3H3,(H,27,33)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | XEDJGCIOZDHXOR-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO |
| SMILES | CACTVS | 3.385 | CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO |
