4Y7

4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic 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 4Y7
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Chemical Component Summary

Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
Systematic Name (OpenEye OEToolkits)4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylpyrazolo[4,3-b]pyridin-3-yl]-5-fluoranyl-2-oxidanyl-benzoic acid
FormulaC21 H10 Cl F4 N3 O4
Molecular Weight479.768
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
SMILESCACTVS3.385OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F
Canonical SMILESCACTVS3.385 OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F
InChIInChI1.03 InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
InChIKeyInChI1.03 VYMOEMKHCRZWMT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 101043858