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

C20H11F5N6O2 — CID 59354694

IUPAC5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H11F5N6O2/c21-12-4-13(22)6-14(5-12)28-19-27-9-15(10-3-11(18(32)33)8-26-7-10)17(29-19)31-2-1-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29)
InChIKeyMZINMOHFBHKDNU-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.46
Rot. Bonds5

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

5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354694) has the molecular formula C20H11F5N6O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354694
Molecular FormulaC20H11F5N6O2
Molecular Weight462.34 g/mol
Exact Mass462.09
IUPAC Name5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H11F5N6O2/c21-12-4-13(22)6-14(5-12)28-19-27-9-15(10-3-11(18(32)33)8-26-7-10)17(29-19)31-2-1-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29)
InChIKeyMZINMOHFBHKDNU-UHFFFAOYSA-N
XLogP4.46
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-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-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354694) is 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3cc(F)cc(F)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is MZINMOHFBHKDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5N6O2/c21-12-4-13(22)6-14(5-12)28-19-27-9-15(10-3-11(18(32)33)8-26-7-10)17(29-19)31-2-1-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 462.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).