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

C24H22F3N7O4 — CID 59353441

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 59353441) has the molecular formula C24H22F3N7O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• PubChem CID: 59353441
• Molecular Formula: C24H22F3N7O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.17
• IUPAC Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
• SMILES: COc1cc(Nc2ncc(-c3cncc(C(=O)NCCO)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
• InChI: InChI=1S/C24H22F3N7O4/c1-37-17-8-16(9-18(10-17)38-2)31-23-30-13-19(14-7-15(12-28-11-14)22(36)29-4-6-35)21(32-23)34-5-3-20(33-34)24(25,26)27/h3,5,7-13,35H,4,6H2,1-2H3,(H,29,36)(H,30,31,32)
• InChIKey: STSGMFWENWZIDI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-hydroxyethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 59353441) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)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-hydroxyethyl)pyridine-3-carboxamide?

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

The InChIKey is STSGMFWENWZIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O4/c1-37-17-8-16(9-18(10-17)38-2)31-23-30-13-19(14-7-15(12-28-11-14)22(36)29-4-6-35)21(32-23)34-5-3-20(33-34)24(25,26)27/h3,5,7-13,35H,4,6H2,1-2H3,(H,29,36)(H,30,31,32).

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59353441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).