4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C22H12BrF5N2O3 — CID 73295209

IUPAC4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Br)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIInChI=1S/C22H12BrF5N2O3/c23-14-4-1-3-13(22(26,27)28)12(14)9-30-17-6-2-5-15(24)19(17)20(29-30)10-8-18(31)11(21(32)33)7-16(10)25/h1-8,31H,9H2,(H,32,33)
InChIKeyKPHHIXOCRMMGTI-UHFFFAOYSA-N
MW527.24 g/mol
LogP6.21
Rot. Bonds4

About 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295209) has the molecular formula C22H12BrF5N2O3 and a molecular weight of 527.24 g/mol. Its IUPAC name is 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295209
Molecular FormulaC22H12BrF5N2O3
Molecular Weight527.24 g/mol
Exact Mass526.00
IUPAC Name4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Br)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIInChI=1S/C22H12BrF5N2O3/c23-14-4-1-3-13(22(26,27)28)12(14)9-30-17-6-2-5-15(24)19(17)20(29-30)10-8-18(31)11(21(32)33)7-16(10)25/h1-8,31H,9H2,(H,32,33)
InChIKeyKPHHIXOCRMMGTI-UHFFFAOYSA-N
XLogP6.21
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.24
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295209) is 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3c(Br)cccc3C(F)(F)F)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is KPHHIXOCRMMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF5N2O3/c23-14-4-1-3-13(22(26,27)28)12(14)9-30-17-6-2-5-15(24)19(17)20(29-30)10-8-18(31)11(21(32)33)7-16(10)25/h1-8,31H,9H2,(H,32,33).
What are the key properties of 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 527.24 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-bromo-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).