5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid

C22H16ClF3N6O3 — CID 59353342

IUPAC5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O
InChIInChI=1S/C22H16ClF3N6O3/c1-11-6-17(22(24,25)26)31-32(11)18-16(12-7-15(20(33)34)19(35-2)27-9-12)10-28-21(30-18)29-14-5-3-4-13(23)8-14/h3-10H,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyHDEYYWGGILGAIM-UHFFFAOYSA-N
MW504.86 g/mol
LogP5.16
Rot. Bonds6

About 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid

5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 59353342) has the molecular formula C22H16ClF3N6O3 and a molecular weight of 504.86 g/mol. Its IUPAC name is 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
PubChem CID59353342
Molecular FormulaC22H16ClF3N6O3
Molecular Weight504.86 g/mol
Exact Mass504.09
IUPAC Name5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O
InChIInChI=1S/C22H16ClF3N6O3/c1-11-6-17(22(24,25)26)31-32(11)18-16(12-7-15(20(33)34)19(35-2)27-9-12)10-28-21(30-18)29-14-5-3-4-13(23)8-14/h3-10H,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyHDEYYWGGILGAIM-UHFFFAOYSA-N
XLogP5.16
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic 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 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (CID 59353342) is 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is COc1ncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O.
What is the InChIKey of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The InChIKey is HDEYYWGGILGAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O3/c1-11-6-17(22(24,25)26)31-32(11)18-16(12-7-15(20(33)34)19(35-2)27-9-12)10-28-21(30-18)29-14-5-3-4-13(23)8-14/h3-10H,1-2H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 504.86 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 59353342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).