QW0

(~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide

Created: 2022-11-15
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count26
2D diagram of QW0
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Chemical Component Summary

Name(~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
FormulaC21 H16 Cl2 N10 O
Molecular Weight495.324
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)nc3Cl
SMILESOpenEye OEToolkits3.1.0.0c1cc2c(cc1c3c(nc([nH]3)CNC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N
Canonical SMILESCACTVS3.385 Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)nc3Cl
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1cc2c(cc1c3c(nc([nH]3)CNC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N
InChIInChI1.06 InChI=1S/C21H16Cl2N10O/c22-13-3-5-16(33-10-26-31-32-33)11(7-13)2-6-18(34)25-9-17-27-19(20(23)28-17)12-1-4-14-15(8-12)29-30-21(14)24/h1-8,10H,9H2,(H,25,34)(H,27,28)(H3,24,29,30)/b6-2+
InChIKeyInChI1.06 JWIWXNMAPDVMPI-QHHAFSJGSA-N

Related Resource References

Resource NameReference
PubChem 25156258