N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H28F3N5O — CID 46839048

About N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46839048) has the molecular formula C30H28F3N5O and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46839048
• Molecular Formula: C30H28F3N5O
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C30H28F3N5O/c1-21-6-10-25(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)35-29(39)23-7-8-24(27(18-23)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39)
• InChIKey: MCFGKFVUYVDWJD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46839048) is N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

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

The InChIKey is MCFGKFVUYVDWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O/c1-21-6-10-25(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)35-29(39)23-7-8-24(27(18-23)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39).

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

N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).