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

C21H14ClF3N6O2 — CID 59354613

IUPAC5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C21H14ClF3N6O2/c1-11-5-17(21(23,24)25)30-31(11)18-16(12-6-13(19(32)33)9-26-8-12)10-27-20(29-18)28-15-4-2-3-14(22)7-15/h2-10H,1H3,(H,32,33)(H,27,28,29)
InChIKeyOZFOKHIZGNAHNM-UHFFFAOYSA-N
MW474.83 g/mol
LogP5.15
Rot. Bonds5

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

5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354613) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354613
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C21H14ClF3N6O2/c1-11-5-17(21(23,24)25)30-31(11)18-16(12-6-13(19(32)33)9-26-8-12)10-27-20(29-18)28-15-4-2-3-14(22)7-15/h2-10H,1H3,(H,32,33)(H,27,28,29)
InChIKeyOZFOKHIZGNAHNM-UHFFFAOYSA-N
XLogP5.15
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 55.15
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354613) is 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is OZFOKHIZGNAHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c1-11-5-17(21(23,24)25)30-31(11)18-16(12-6-13(19(32)33)9-26-8-12)10-27-20(29-18)28-15-4-2-3-14(22)7-15/h2-10H,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 474.83 g/mol, XLogP of 5.15, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).