5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H25F3N6O — CID 146476035

About 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 146476035) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 146476035
• Molecular Formula: C28H25F3N6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H25F3N6O/c1-35-10-12-36(13-11-35)19-21-6-7-23(15-25(21)28(29,30)31)34-27(38)22-14-20(16-32-17-22)5-8-24-18-33-26-4-2-3-9-37(24)26/h2-4,6-7,9,14-18H,10-13,19H2,1H3,(H,34,38)
• InChIKey: XYCBTJTUUYDMHT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 146476035) is 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is XYCBTJTUUYDMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-35-10-12-36(13-11-35)19-21-6-7-23(15-25(21)28(29,30)31)34-27(38)22-14-20(16-32-17-22)5-8-24-18-33-26-4-2-3-9-37(24)26/h2-4,6-7,9,14-18H,10-13,19H2,1H3,(H,34,38).

What are the key properties of 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).