A1CEX

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide

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

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count85
Aromatic Bond Count17
2D diagram of A1CEX
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Chemical Component Summary

NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[5-morpholin-4-yl-8-oxidanylidene-1'-(3-oxidanylpyridin-2-yl)carbonyl-spiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]ethanamide
FormulaC31 H30 Cl F3 N8 O6
Molecular Weight703.068
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2CCOC23CCN(CC2)C(=O)c2ncccc2O)N2CCOCC2)c(Cl)c1
SMILESCACTVS3.385Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O
Canonical SMILESCACTVS3.385 Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O
InChIInChI1.06 InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)
InChIKeyInChI1.06 ILRDZYCETPCUMR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 176672362