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

C20H12ClF3N6O2 — CID 59354270

IUPAC5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H12ClF3N6O2/c21-13-2-1-3-14(7-13)27-19-26-10-15(11-6-12(18(31)32)9-25-8-11)17(28-19)30-5-4-16(29-30)20(22,23)24/h1-10H,(H,31,32)(H,26,27,28)
InChIKeyXOXPXNINIDURQH-UHFFFAOYSA-N
MW460.80 g/mol
LogP4.84
Rot. Bonds5

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

5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354270) has the molecular formula C20H12ClF3N6O2 and a molecular weight of 460.80 g/mol. Its IUPAC name is 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354270
Molecular FormulaC20H12ClF3N6O2
Molecular Weight460.80 g/mol
Exact Mass460.07
IUPAC Name5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H12ClF3N6O2/c21-13-2-1-3-14(7-13)27-19-26-10-15(11-6-12(18(31)32)9-25-8-11)17(28-19)30-5-4-16(29-30)20(22,23)24/h1-10H,(H,31,32)(H,26,27,28)
InChIKeyXOXPXNINIDURQH-UHFFFAOYSA-N
XLogP4.84
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354270) is 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3cccc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is XOXPXNINIDURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O2/c21-13-2-1-3-14(7-13)27-19-26-10-15(11-6-12(18(31)32)9-25-8-11)17(28-19)30-5-4-16(29-30)20(22,23)24/h1-10H,(H,31,32)(H,26,27,28).
What are the key properties of 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 460.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).