4Y6

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

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

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count16
2D diagram of 4Y6
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Chemical Component Summary

Name(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1S)-4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]-1-methyl-cyclohex-3-ene-1-carboxylic acid
FormulaC23 H17 Cl F4 N2 O3
Molecular Weight480.839
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
SMILESCACTVS3.385C[C]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
SMILESOpenEye OEToolkits1.9.2CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
Canonical SMILESCACTVS3.385 C[C@@]1(CCC(=CC1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c4c(cccc4Cl)C(F)(F)F)C(=O)O
InChIInChI1.03 InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyInChI1.03 ICXVPFPYYBKMTL-JOCHJYFZSA-N

Related Resource References

Resource NameReference
PubChem 137348298