YHC

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

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

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count0
Bond Count85
Aromatic Bond Count17
2D diagram of YHC
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Chemical Component Summary

Name~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
FormulaC31 H31 Cl F3 N9 O5
Molecular Weight702.083
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
SMILESOpenEye OEToolkits2.0.7CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4Cl)C(F)(F)F)N5CCN(CC5)C(=O)c6c(c(ncn6)C)O
Canonical SMILESCACTVS3.385 CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
Canonical SMILESOpenEye OEToolkits2.0.7 CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)Nc4ccc(cc4Cl)C(F)(F)F)N5CCN(CC5)C(=O)c6c(c(ncn6)C)O
InChIInChI1.06 InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
InChIKeyInChI1.06 XKYVECRUZPCRQR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 166140536