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

C23H19F3N6O5S — CID 59353582

IUPAC5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H19F3N6O5S/c1-12-4-19(23(24,25)26)31-32(12)20-18(13-5-14(21(33)34)10-27-9-13)11-28-22(30-20)29-15-6-16(37-2)8-17(7-15)38(3,35)36/h4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeySRYPJIBKDAWNTI-UHFFFAOYSA-N
MW548.50 g/mol
LogP3.91
Rot. Bonds7

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

5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353582) has the molecular formula C23H19F3N6O5S and a molecular weight of 548.50 g/mol. Its IUPAC name is 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353582
Molecular FormulaC23H19F3N6O5S
Molecular Weight548.50 g/mol
Exact Mass548.11
IUPAC Name5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H19F3N6O5S/c1-12-4-19(23(24,25)26)31-32(12)20-18(13-5-14(21(33)34)10-27-9-13)11-28-22(30-20)29-15-6-16(37-2)8-17(7-15)38(3,35)36/h4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeySRYPJIBKDAWNTI-UHFFFAOYSA-N
XLogP3.91
TPSA149.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-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-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353582) is 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is SRYPJIBKDAWNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O5S/c1-12-4-19(23(24,25)26)31-32(12)20-18(13-5-14(21(33)34)10-27-9-13)11-28-22(30-20)29-15-6-16(37-2)8-17(7-15)38(3,35)36/h4-11H,1-3H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 548.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).