2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid

C22H12ClF4N3O3 — CID 155530281

IUPAC2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESNc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)ccc1C(=O)O
InChIInChI=1S/C22H12ClF4N3O3/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(28)9-10/h1-9H,28H2,(H,32,33)
InChIKeyGBUVFMJOXSQSEP-UHFFFAOYSA-N
MW477.80 g/mol
LogP5.48
Rot. Bonds3

About 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid

2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (PubChem CID 155530281) has the molecular formula C22H12ClF4N3O3 and a molecular weight of 477.80 g/mol. Its IUPAC name is 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
PubChem CID155530281
Molecular FormulaC22H12ClF4N3O3
Molecular Weight477.80 g/mol
Exact Mass477.05
IUPAC Name2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESNc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)ccc1C(=O)O
InChIInChI=1S/C22H12ClF4N3O3/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(28)9-10/h1-9H,28H2,(H,32,33)
InChIKeyGBUVFMJOXSQSEP-UHFFFAOYSA-N
XLogP5.48
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-(2,6-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]-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
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
4-[1-(2,6-Dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid
CID 134140572
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
US10196354, Example 4A
CID 68279055

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (CID 155530281) is 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid is Nc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The InChIKey is GBUVFMJOXSQSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF4N3O3/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(28)9-10/h1-9H,28H2,(H,32,33).
What are the key properties of 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid has a molecular weight of 477.80 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 155530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).