5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide

C25H24F3N7O5S — CID 59353963

About 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide (PubChem CID 59353963) has the molecular formula C25H24F3N7O5S and a molecular weight of 591.57 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
• PubChem CID: 59353963
• Molecular Formula: C25H24F3N7O5S
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.15
• IUPAC Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
• SMILES: COc1cc(Nc2ncc(-c3cncc(C(=O)NCCS(C)(=O)=O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
• InChI: InChI=1S/C25H24F3N7O5S/c1-39-18-9-17(10-19(11-18)40-2)32-24-31-14-20(22(33-24)35-6-4-21(34-35)25(26,27)28)15-8-16(13-29-12-15)23(36)30-5-7-41(3,37)38/h4,6,8-14H,5,7H2,1-3H3,(H,30,36)(H,31,32,33)
• InChIKey: BOWVVMRMCKAZCA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 150.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide (CID 59353963) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cncc(C(=O)NCCS(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]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide?

The InChIKey is BOWVVMRMCKAZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O5S/c1-39-18-9-17(10-19(11-18)40-2)32-24-31-14-20(22(33-24)35-6-4-21(34-35)25(26,27)28)15-8-16(13-29-12-15)23(36)30-5-7-41(3,37)38/h4,6,8-14H,5,7H2,1-3H3,(H,30,36)(H,31,32,33).

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59353963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).