T78

(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

Created: 2022-07-19
Last modified:  2022-08-17

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
2D diagram of T78
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Chemical Component 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
Systematic Name (OpenEye OEToolkits)~{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
FormulaC20 H19 Cl F4 N6 O4
Molecular Weight518.849
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1ccnc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
SMILESCACTVS3.385CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO
SMILESOpenEye OEToolkits2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO
Canonical SMILESCACTVS3.385 CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)ccnc3Cl)CO
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(ccnc3Cl)C)F)CO
InChIInChI1.06 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
InChIKeyInChI1.06 XEDJGCIOZDHXOR-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 154642303