2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide

C31H26F3N7O2 — CID 167358404

About 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide

2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide (PubChem CID 167358404) has the molecular formula C31H26F3N7O2 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide
• PubChem CID: 167358404
• Molecular Formula: C31H26F3N7O2
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5ccc(N6CCOCC6)nn45)c3C)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C31H26F3N7O2/c1-20-18-40(19-36-20)26-15-23(31(32,33)34)14-24(16-26)37-30(42)27-5-3-4-22(21(27)2)6-7-25-17-35-28-8-9-29(38-41(25)28)39-10-12-43-13-11-39/h3-5,8-9,14-19H,10-13H2,1-2H3,(H,37,42)
• InChIKey: ZRLVIEABDFPWKE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?

The IUPAC name of 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide (CID 167358404) is 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide.

What is the SMILES notation for 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?

The canonical SMILES for 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5ccc(N6CCOCC6)nn45)c3C)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?

The InChIKey is ZRLVIEABDFPWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O2/c1-20-18-40(19-36-20)26-15-23(31(32,33)34)14-24(16-26)37-30(42)27-5-3-4-22(21(27)2)6-7-25-17-35-28-8-9-29(38-41(25)28)39-10-12-43-13-11-39/h3-5,8-9,14-19H,10-13H2,1-2H3,(H,37,42).

What are the key properties of 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?

2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide has a molecular weight of 585.59 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 167358404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).