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

C22H12ClF5N2O3 — CID 118253277

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIInChI=1S/C22H12ClF5N2O3/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)
InChIKeyWMTDUYBWKVJLHN-UHFFFAOYSA-N
MW482.79 g/mol
LogP6.11
Rot. Bonds4

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

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 118253277) has the molecular formula C22H12ClF5N2O3 and a molecular weight of 482.79 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID118253277
Molecular FormulaC22H12ClF5N2O3
Molecular Weight482.79 g/mol
Exact Mass482.05
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIInChI=1S/C22H12ClF5N2O3/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)
InChIKeyWMTDUYBWKVJLHN-UHFFFAOYSA-N
XLogP6.11
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-methoxybenzoic acid
CID 68278937
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
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
4-[6-(Azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 72943688
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295032
4-(1-(2-bromo-6-(trifluoromethyl)benzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295209
4-[1-[(2-Chloro-6-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295374

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 118253277) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is WMTDUYBWKVJLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5N2O3/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-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 482.79 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 118253277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).