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

C25H24F3N7O6S — CID 59353257

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid (PubChem CID 59353257) has the molecular formula C25H24F3N7O6S and a molecular weight of 607.57 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
• PubChem CID: 59353257
• Molecular Formula: C25H24F3N7O6S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.15
• IUPAC Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
• SMILES: COc1cc(Nc2ncc(-c3cnc(NCCS(C)(=O)=O)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
• InChI: InChI=1S/C25H24F3N7O6S/c1-40-16-9-15(10-17(11-16)41-2)32-24-31-13-19(22(33-24)35-6-4-20(34-35)25(26,27)28)14-8-18(23(36)37)21(30-12-14)29-5-7-42(3,38)39/h4,6,8-13H,5,7H2,1-3H3,(H,29,30)(H,36,37)(H,31,32,33)
• InChIKey: ZUGRZSGMDZBHNU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 170.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid (CID 59353257) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cnc(NCCS(C)(=O)=O)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.

What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid?

The InChIKey is ZUGRZSGMDZBHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O6S/c1-40-16-9-15(10-17(11-16)41-2)32-24-31-13-19(22(33-24)35-6-4-20(34-35)25(26,27)28)14-8-18(23(36)37)21(30-12-14)29-5-7-42(3,38)39/h4,6,8-13H,5,7H2,1-3H3,(H,29,30)(H,36,37)(H,31,32,33).

What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid?

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid has a molecular weight of 607.57 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 59353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).