3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2 — CID 156597954

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 156597954) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 156597954
• Molecular Formula: C29H27F3N6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C29H27F3N6O2/c1-36-12-14-37(15-13-36)19-22-5-8-23(17-25(22)29(30,31)32)35-28(39)21-7-10-26(40-2)20(16-21)6-9-24-18-33-27-4-3-11-34-38(24)27/h3-5,7-8,10-11,16-18H,12-15,19H2,1-2H3,(H,35,39)
• InChIKey: RYGQVUMXCKBWTN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 156597954) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RYGQVUMXCKBWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-36-12-14-37(15-13-36)19-22-5-8-23(17-25(22)29(30,31)32)35-28(39)21-7-10-26(40-2)20(16-21)6-9-24-18-33-27-4-3-11-34-38(24)27/h3-5,7-8,10-11,16-18H,12-15,19H2,1-2H3,(H,35,39).

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156597954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).