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

C24H17F5N2O3 — CID 73295713

IUPAC4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCCc1cccc(C(F)(F)F)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C24H17F5N2O3/c1-2-12-5-3-6-16(24(27,28)29)15(12)11-31-19-8-4-7-17(25)21(19)22(30-31)13-10-20(32)14(23(33)34)9-18(13)26/h3-10,32H,2,11H2,1H3,(H,33,34)
InChIKeyUQDTXJLULBMLPM-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.01
Rot. Bonds5

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

4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295713) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295713
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCCc1cccc(C(F)(F)F)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C24H17F5N2O3/c1-2-12-5-3-6-16(24(27,28)29)15(12)11-31-19-8-4-7-17(25)21(19)22(30-31)13-10-20(32)14(23(33)34)9-18(13)26/h3-10,32H,2,11H2,1H3,(H,33,34)
InChIKeyUQDTXJLULBMLPM-UHFFFAOYSA-N
XLogP6.01
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[6-(Azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 72943688
1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184291
1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-carboxylic acid
CID 68184383
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295032
4-[1-[(2-Cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73295205
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
4-[1-[(2-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295376
4-[1-[(2-Chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295377
4-[1-[(2-Bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295378
4-[1-[(3-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295379

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295713) is 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is CCc1cccc(C(F)(F)F)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21.
What is the InChIKey of 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is UQDTXJLULBMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O3/c1-2-12-5-3-6-16(24(27,28)29)15(12)11-31-19-8-4-7-17(25)21(19)22(30-31)13-10-20(32)14(23(33)34)9-18(13)26/h3-10,32H,2,11H2,1H3,(H,33,34).
What are the key properties of 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 476.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).