methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate

C32H32F3N7O3 — CID 154693391

About methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate

methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 154693391) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
• PubChem CID: 154693391
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H32F3N7O3/c1-22-5-6-24(18-23(22)8-10-27-21-37-29-4-3-11-38-42(27)29)30(43)39-26-9-7-25(28(19-26)32(33,34)35)20-36-12-13-40-14-16-41(17-15-40)31(44)45-2/h3-7,9,11,18-19,21,36H,12-17,20H2,1-2H3,(H,39,43)
• InChIKey: XQYZKZVCKAQESH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate (CID 154693391) is methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate?

The InChIKey is XQYZKZVCKAQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-22-5-6-24(18-23(22)8-10-27-21-37-29-4-3-11-38-42(27)29)30(43)39-26-9-7-25(28(19-26)32(33,34)35)20-36-12-13-40-14-16-41(17-15-40)31(44)45-2/h3-7,9,11,18-19,21,36H,12-17,20H2,1-2H3,(H,39,43).

What are the key properties of methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate?

methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 619.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 154693391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).