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

C20H11ClF4N6O2 — CID 59354184

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29)
InChIKeyVJPGNYLRKZLEEU-UHFFFAOYSA-N
MW478.79 g/mol
LogP4.98
Rot. Bonds5

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

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 59354184) has the molecular formula C20H11ClF4N6O2 and a molecular weight of 478.79 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID59354184
Molecular FormulaC20H11ClF4N6O2
Molecular Weight478.79 g/mol
Exact Mass478.06
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29)
InChIKeyVJPGNYLRKZLEEU-UHFFFAOYSA-N
XLogP4.98
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.79
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-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 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 59354184) is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is VJPGNYLRKZLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N6O2/c21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 478.79 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59354184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).