YH8

2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide

Created:2023-06-16
Last modified:  2024-04-24

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count0
Bond Count86
Aromatic Bond Count17
2D diagram of YH8
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Chemical Component Summary

Name2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
FormulaC32 H33 F3 N8 O5
Molecular Weight666.65
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
SMILESOpenEye OEToolkits2.0.7CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4C)C(F)(F)F)N5CCN(CC5)C(=O)c6c(cccn6)O
Canonical SMILESCACTVS3.385 CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
Canonical SMILESOpenEye OEToolkits2.0.7 CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4C)C(F)(F)F)N5CCN(CC5)C(=O)c6c(cccn6)O
InChIInChI1.06 InChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
InChIKeyInChI1.06 FLRLAYBOOSONEK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 166140592