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

C25H19F3N8O4 — CID 59354174

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid (PubChem CID 59354174) has the molecular formula C25H19F3N8O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid
• PubChem CID: 59354174
• Molecular Formula: C25H19F3N8O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.15
• IUPAC Name: 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid
• SMILES: COc1cc(Nc2ncc(-c3cnc(-n4ccnc4)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
• InChI: InChI=1S/C25H19F3N8O4/c1-39-16-8-15(9-17(10-16)40-2)32-24-31-12-19(22(33-24)36-5-3-20(34-36)25(26,27)28)14-7-18(23(37)38)21(30-11-14)35-6-4-29-13-35/h3-13H,1-2H3,(H,37,38)(H,31,32,33)
• InChIKey: YZROEVRHSMFWCW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	4.39
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]-2-imidazol-1-ylpyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid (CID 59354174) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cnc(-n4ccnc4)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-imidazol-1-ylpyridine-3-carboxylic acid?

The InChIKey is YZROEVRHSMFWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O4/c1-39-16-8-15(9-17(10-16)40-2)32-24-31-12-19(22(33-24)36-5-3-20(34-36)25(26,27)28)14-7-18(23(37)38)21(30-11-14)35-6-4-29-13-35/h3-13H,1-2H3,(H,37,38)(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-imidazol-1-ylpyridine-3-carboxylic acid?

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid has a molecular weight of 552.47 g/mol, XLogP of 4.39, 8 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]-2-imidazol-1-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 59354174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).