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

C32H29F6N5O3 — CID 46839178

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 46839178) has the molecular formula C32H29F6N5O3 and a molecular weight of 645.60 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46839178
• Molecular Formula: C32H29F6N5O3
• Molecular Weight: 645.60 g/mol
• Exact Mass: 645.22
• IUPAC Name: 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCNC(C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H28F3N5O.C2HF3O2/c1-20-6-7-23(15-22(20)9-11-26-17-35-28-5-3-4-13-38(26)28)29(39)36-25-10-8-24(27(16-25)30(31,32)33)19-37-14-12-34-21(2)18-37;3-2(4,5)1(6)7/h3-8,10,13,15-17,21,34H,12,14,18-19H2,1-2H3,(H,36,39);(H,6,7)
• InChIKey: ZNNAHGTZLFBRAA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 98.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 46839178) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2ccc(CN3CCNC(C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.O=C(O)C(F)(F)F.

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

The InChIKey is ZNNAHGTZLFBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C2HF3O2/c1-20-6-7-23(15-22(20)9-11-26-17-35-28-5-3-4-13-38(26)28)29(39)36-25-10-8-24(27(16-25)30(31,32)33)19-37-14-12-34-21(2)18-37;3-2(4,5)1(6)7/h3-8,10,13,15-17,21,34H,12,14,18-19H2,1-2H3,(H,36,39);(H,6,7).

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

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46839178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).