4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid

C24H14ClF4N3O4 — CID 73294910

IUPAC4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESCC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H14ClF4N3O4/c1-11(33)30-13-6-8-15-19(10-13)32(22(34)20-16(24(27,28)29)3-2-4-17(20)25)31-21(15)14-7-5-12(23(35)36)9-18(14)26/h2-10H,1H3,(H,30,33)(H,35,36)
InChIKeyOWNZPMDXFBUQRT-UHFFFAOYSA-N
MW519.84 g/mol
LogP5.86
Rot. Bonds4

About 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid

4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73294910) has the molecular formula C24H14ClF4N3O4 and a molecular weight of 519.84 g/mol. Its IUPAC name is 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73294910
Molecular FormulaC24H14ClF4N3O4
Molecular Weight519.84 g/mol
Exact Mass519.06
IUPAC Name4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESCC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H14ClF4N3O4/c1-11(33)30-13-6-8-15-19(10-13)32(22(34)20-16(24(27,28)29)3-2-4-17(20)25)31-21(15)14-7-5-12(23(35)36)9-18(14)26/h2-10H,1H3,(H,30,33)(H,35,36)
InChIKeyOWNZPMDXFBUQRT-UHFFFAOYSA-N
XLogP5.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.84
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid (CID 73294910) is 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid is CC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is OWNZPMDXFBUQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4N3O4/c1-11(33)30-13-6-8-15-19(10-13)32(22(34)20-16(24(27,28)29)3-2-4-17(20)25)31-21(15)14-7-5-12(23(35)36)9-18(14)26/h2-10H,1H3,(H,30,33)(H,35,36).
What are the key properties of 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 519.84 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetamido-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).