A1CEZ

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(9R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide

Created:2025-06-03
Last modified:  2025-09-10

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count0
Bond Count86
Aromatic Bond Count17
2D diagram of A1CEZ
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Chemical Component Summary

NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(9R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[1'-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonyl-11-morpholin-4-yl-2-oxidanylidene-spiro[1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]ethanamide
FormulaC31 H31 Cl F3 N9 O5
Molecular Weight702.083
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1ccc(NC(=O)CN2C=3CCC4(CCN(CC4)C(=O)c4ncnc(C)c4O)C=3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1
SMILESCACTVS3.385Cc1ncnc(c1O)C(=O)N2CCC3(CC2)CCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7
SMILESOpenEye OEToolkits3.1.0.0Cc1c(c(ncn1)C(=O)N2CCC3(CCC4=C3C(=O)n5c(nc(n5)N6CCOCC6)N4CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)CC2)O
Canonical SMILESCACTVS3.385 Cc1ncnc(c1O)C(=O)N2CCC3(CC2)CCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1c(c(ncn1)C(=O)N2CCC3(CCC4=C3C(=O)n5c(nc(n5)N6CCOCC6)N4CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)CC2)O
InChIInChI1.06 InChI=1S/C31H31ClF3N9O5/c1-17-25(46)24(37-16-36-17)27(48)41-8-6-30(7-9-41)5-4-21-23(30)26(47)44-29(39-28(40-44)42-10-12-49-13-11-42)43(21)15-22(45)38-20-3-2-18(14-19(20)32)31(33,34)35/h2-3,14,16,46H,4-13,15H2,1H3,(H,38,45)
InChIKeyInChI1.06 LEDZBLSYHCZVSS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 176179341