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

C30H19F3N6O — CID 147434139

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

N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 147434139) has the molecular formula C30H19F3N6O and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 147434139
• Molecular Formula: C30H19F3N6O
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.16
• IUPAC Name: N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C30H19F3N6O/c1-19-8-9-21(13-20(19)10-11-24-17-34-28-7-4-12-36-39(24)28)29(40)37-23-14-22(30(31,32)33)15-25(16-23)38-18-35-26-5-2-3-6-27(26)38/h2-9,12-18H,1H3,(H,37,40)
• InChIKey: DUXRORPYFPYESF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 147434139) is N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

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

The canonical SMILES for N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is DUXRORPYFPYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N6O/c1-19-8-9-21(13-20(19)10-11-24-17-34-28-7-4-12-36-39(24)28)29(40)37-23-14-22(30(31,32)33)15-25(16-23)38-18-35-26-5-2-3-6-27(26)38/h2-9,12-18H,1H3,(H,37,40).

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

N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 536.52 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 147434139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).