TMK
Summary
| Name: | (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-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: | C21 H21 Cl F4 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 548.875 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-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}-(3-chloranyl-2-methoxy-5-methyl-pyridin-4-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 | Cc1cnc(OC)c(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/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | FJYNLQXYLQBCRQ-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)cnc(OC)c3Cl)CO |
| SMILES | CACTVS | 3.385 | CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)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(cnc(c3Cl)OC)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(cnc(c3Cl)OC)C)F)CO |
