methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate

C32H26F3N7O3 — CID 154693410

About methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate

methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate (PubChem CID 154693410) has the molecular formula C32H26F3N7O3 and a molecular weight of 613.60 g/mol. Its IUPAC name is methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate
• PubChem CID: 154693410
• Molecular Formula: C32H26F3N7O3
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.20
• IUPAC Name: methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C32H26F3N7O3/c1-20-5-6-22(14-21(20)8-10-26-18-39-29-4-3-12-40-42(26)29)30(43)41-24-9-7-23(27(15-24)32(33,34)35)16-36-13-11-25-17-38-28(19-37-25)31(44)45-2/h3-7,9,12,14-15,17-19,36H,11,13,16H2,1-2H3,(H,41,43)
• InChIKey: KOLJWCKQEPKTSP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 123.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate?

The IUPAC name of methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate (CID 154693410) is methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate is COC(=O)c1cnc(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)cn1.

What is the InChIKey of methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate?

The InChIKey is KOLJWCKQEPKTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O3/c1-20-5-6-22(14-21(20)8-10-26-18-39-29-4-3-12-40-42(26)29)30(43)41-24-9-7-23(27(15-24)32(33,34)35)16-36-13-11-25-17-38-28(19-37-25)31(44)45-2/h3-7,9,12,14-15,17-19,36H,11,13,16H2,1-2H3,(H,41,43).

What are the key properties of methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate?

methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate has a molecular weight of 613.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate is sourced from PubChem (CID 154693410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).