2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid

C23H14ClF3N4O3 — CID 59632936

IUPAC2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C23H14ClF3N4O3/c24-16-5-1-2-6-17(16)31-18(12-19(30-31)23(25,26)27)13-7-9-14(10-8-13)21(32)29-20-15(22(33)34)4-3-11-28-20/h1-12H,(H,33,34)(H,28,29,32)
InChIKeyYAOARNAKMAFIJE-UHFFFAOYSA-N
MW486.84 g/mol
LogP5.56
Rot. Bonds5

About 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid

2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59632936) has the molecular formula C23H14ClF3N4O3 and a molecular weight of 486.84 g/mol. Its IUPAC name is 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid
PubChem CID59632936
Molecular FormulaC23H14ClF3N4O3
Molecular Weight486.84 g/mol
Exact Mass486.07
IUPAC Name2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C23H14ClF3N4O3/c24-16-5-1-2-6-17(16)31-18(12-19(30-31)23(25,26)27)13-7-9-14(10-8-13)21(32)29-20-15(22(33)34)4-3-11-28-20/h1-12H,(H,33,34)(H,28,29,32)
InChIKeyYAOARNAKMAFIJE-UHFFFAOYSA-N
XLogP5.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid (CID 59632936) is 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid is O=C(Nc1ncccc1C(=O)O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is YAOARNAKMAFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O3/c24-16-5-1-2-6-17(16)31-18(12-19(30-31)23(25,26)27)13-7-9-14(10-8-13)21(32)29-20-15(22(33)34)4-3-11-28-20/h1-12H,(H,33,34)(H,28,29,32).
What are the key properties of 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid?
2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 486.84 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59632936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).