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

C25H24F3N7O5 — CID 59353231

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide (PubChem CID 59353231) has the molecular formula C25H24F3N7O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide
• PubChem CID: 59353231
• Molecular Formula: C25H24F3N7O5
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.18
• IUPAC Name: 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide
• SMILES: CONC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC
• InChI: InChI=1S/C25H24F3N7O5/c1-13-6-20(25(26,27)28)33-35(13)21-19(14-7-18(22(36)34-40-5)23(39-4)29-11-14)12-30-24(32-21)31-15-8-16(37-2)10-17(9-15)38-3/h6-12H,1-5H3,(H,34,36)(H,30,31,32)
• InChIKey: GKJUUEPFDKPIDN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide (CID 59353231) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide is CONC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cnc1OC.

What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide?

The InChIKey is GKJUUEPFDKPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O5/c1-13-6-20(25(26,27)28)33-35(13)21-19(14-7-18(22(36)34-40-5)23(39-4)29-11-14)12-30-24(32-21)31-15-8-16(37-2)10-17(9-15)38-3/h6-12H,1-5H3,(H,34,36)(H,30,31,32).

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide has a molecular weight of 559.51 g/mol, XLogP of 4.11, 9 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide is sourced from PubChem (CID 59353231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).