KYM

(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

Created: 2019-01-24
Last modified:  2019-08-14

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count60
Aromatic Bond Count17
2D diagram of KYM
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Chemical Component Summary

Name(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{Z})-2-[[4-[(3-cyclopropyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)carbonyl]phenyl]methylidene]-3-oxidanylidene-1-benzofuran-7-carboxamide
FormulaC25 H21 N5 O4
Molecular Weight455.465
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1ccc(cc1)\C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
SMILESCACTVS3.385NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6
SMILESOpenEye OEToolkits2.0.7c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)C4)C2=O
Canonical SMILESCACTVS3.385 NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)C4)/C2=O
InChIInChI1.03 InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
InChIKeyInChI1.03 JJCAYWVTBMMQMQ-UNOMPAQXSA-N

Related Resource References

Resource NameReference
PubChem 138857417