N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide

C₂₉H₂₁F₃N₆O₂ — CID 164946011

About N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide

N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (PubChem CID 164946011) has the molecular formula C₂₉H₂₁F₃N₆O₂ and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
• PubChem CID: 164946011
• Molecular Formula: C₂₉H₂₁F₃N₆O₂
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39)
• InChIKey: IMRBVWVCTYQNMD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	5.47
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 N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?

The IUPAC name of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide (CID 164946011) is N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide.

What is the SMILES notation for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?

The canonical SMILES for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?

The InChIKey is IMRBVWVCTYQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-40-26-9-7-20(11-19(26)6-8-23-15-33-27-3-2-10-35-38(23)27)28(39)36-22-12-21(29(30,31)32)13-24(14-22)37-16-25(34-17-37)18-4-5-18/h2-3,7,9-18H,4-5H2,1H3,(H,36,39).

What are the key properties of N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide?

N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide has a molecular weight of 542.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide is sourced from PubChem (CID 164946011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164946011 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.