2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid

C23H17F2N3O2 — CID 10431386

IUPAC2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C23H17F2N3O2/c1-14-5-2-3-8-20(14)28-21(13-19(27-28)15-9-11-16(24)12-10-15)26-18-7-4-6-17(25)22(18)23(29)30/h2-13,26H,1H3,(H,29,30)
InChIKeyRFYHZTKILJZFKL-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.57
Rot. Bonds5

About 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid

2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 10431386) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID10431386
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C23H17F2N3O2/c1-14-5-2-3-8-20(14)28-21(13-19(27-28)15-9-11-16(24)12-10-15)26-18-7-4-6-17(25)22(18)23(29)30/h2-13,26H,1H3,(H,29,30)
InChIKeyRFYHZTKILJZFKL-UHFFFAOYSA-N
XLogP5.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 10431386) is 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is RFYHZTKILJZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c1-14-5-2-3-8-20(14)28-21(13-19(27-28)15-9-11-16(24)12-10-15)26-18-7-4-6-17(25)22(18)23(29)30/h2-13,26H,1H3,(H,29,30).
What are the key properties of 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 405.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 10431386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).