4Y5

4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid

Created: 2015-06-19
Last modified:  2015-12-16

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count22
2D diagram of 4Y5
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Chemical Component Summary

Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
Systematic Name (OpenEye OEToolkits)4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-3-fluoranyl-benzoic acid
FormulaC22 H10 Cl F5 N2 O3
Molecular Weight480.771
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4
SMILESCACTVS3.385OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F
InChIInChI1.03 InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
InChIKeyInChI1.03 PFVOSXMQCIFOSO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 88920218