4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid

C22H11ClF6N2O2 — CID 134822698

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIInChI=1S/C22H11ClF6N2O2/c23-13-4-1-3-12(22(27,28)29)11(13)9-31-17-6-2-5-14(24)19(17)20(30-31)10-7-15(25)18(21(32)33)16(26)8-10/h1-8H,9H2,(H,32,33)
InChIKeyPTLLQRIDZAPKIB-UHFFFAOYSA-N
MW484.78 g/mol
LogP6.54
Rot. Bonds4

About 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid (PubChem CID 134822698) has the molecular formula C22H11ClF6N2O2 and a molecular weight of 484.78 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid
PubChem CID134822698
Molecular FormulaC22H11ClF6N2O2
Molecular Weight484.78 g/mol
Exact Mass484.04
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIInChI=1S/C22H11ClF6N2O2/c23-13-4-1-3-12(22(27,28)29)11(13)9-31-17-6-2-5-14(24)19(17)20(30-31)10-7-15(25)18(21(32)33)16(26)8-10/h1-8H,9H2,(H,32,33)
InChIKeyPTLLQRIDZAPKIB-UHFFFAOYSA-N
XLogP6.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.78
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid with MolForge

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Related Compounds

Lonidamine
CID 39562
Tolnidamine
CID 68679
1-((4-Chlorophenyl)methyl)-1H-indazole-3-carboxylic acid
CID 100493
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid (CID 134822698) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid?
The InChIKey is PTLLQRIDZAPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF6N2O2/c23-13-4-1-3-12(22(27,28)29)11(13)9-31-17-6-2-5-14(24)19(17)20(30-31)10-7-15(25)18(21(32)33)16(26)8-10/h1-8H,9H2,(H,32,33).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid has a molecular weight of 484.78 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 134822698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).