N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

C29H24F3N7O4S — CID 171905543

About N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 171905543) has the molecular formula C29H24F3N7O4S and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 171905543
• Molecular Formula: C29H24F3N7O4S
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.16
• IUPAC Name: N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCCCS(C)(=O)=O)nn45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H24F3N7O4S/c1-19-17-38(18-35-19)25-12-22(29(30,31)32)11-23(13-25)36-28(40)21-10-20(14-33-15-21)4-5-24-16-34-26-6-7-27(37-39(24)26)43-8-3-9-44(2,41)42/h6-7,10-18H,3,8-9H2,1-2H3,(H,36,40)
• InChIKey: QEWYODOWBNEEMP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 171905543) is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is Cc1cn(-c2cc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCCCS(C)(=O)=O)nn45)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is QEWYODOWBNEEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O4S/c1-19-17-38(18-35-19)25-12-22(29(30,31)32)11-23(13-25)36-28(40)21-10-20(14-33-15-21)4-5-24-16-34-26-6-7-27(37-39(24)26)43-8-3-9-44(2,41)42/h6-7,10-18H,3,8-9H2,1-2H3,(H,36,40).

What are the key properties of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 623.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 171905543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).