3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C57H50F6N12O2 — CID 134501876

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 134501876) has the molecular formula C57H50F6N12O2 and a molecular weight of 1049.10 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 134501876
• Molecular Formula: C57H50F6N12O2
• Molecular Weight: 1049.10 g/mol
• Exact Mass: 1048.41
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C57H50F6N12O2/c1-38-7-9-42(29-40(38)13-17-48-33-64-52-5-3-19-66-74(48)52)54(76)68-46-15-11-44(50(31-46)56(58,59)60)35-70-21-25-72(26-22-70)37-73-27-23-71(24-28-73)36-45-12-16-47(32-51(45)57(61,62)63)69-55(77)43-10-8-39(2)41(30-43)14-18-49-34-65-53-6-4-20-67-75(49)53/h3-12,15-16,19-20,29-34H,21-28,35-37H2,1-2H3,(H,68,76)(H,69,77)
• InChIKey: JEFRVXOXPXQOCW-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 131.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.10
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 134501876) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is JEFRVXOXPXQOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50F6N12O2/c1-38-7-9-42(29-40(38)13-17-48-33-64-52-5-3-19-66-74(48)52)54(76)68-46-15-11-44(50(31-46)56(58,59)60)35-70-21-25-72(26-22-70)37-73-27-23-71(24-28-73)36-45-12-16-47(32-51(45)57(61,62)63)69-55(77)43-10-8-39(2)41(30-43)14-18-49-34-65-53-6-4-20-67-75(49)53/h3-12,15-16,19-20,29-34H,21-28,35-37H2,1-2H3,(H,68,76)(H,69,77).

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1049.10 g/mol, XLogP of 8.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 134501876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).