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

C29H23F3N8O2 — CID 169237114

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

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 169237114) has the molecular formula C29H23F3N8O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[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-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 169237114
• Molecular Formula: C29H23F3N8O2
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cncc(C#Cc4cnc5ccc(N6CCOCC6)nn45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H23F3N8O2/c1-19-17-39(18-35-19)25-12-22(29(30,31)32)11-23(13-25)36-28(41)21-10-20(14-33-15-21)2-3-24-16-34-26-4-5-27(37-40(24)26)38-6-8-42-9-7-38/h4-5,10-18H,6-9H2,1H3,(H,36,41)
• InChIKey: ZEXPWFUVOXTEHS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-morpholin-4-ylimidazo[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-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (CID 169237114) is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[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-morpholin-4-ylimidazo[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-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is Cc1cn(-c2cc(NC(=O)c3cncc(C#Cc4cnc5ccc(N6CCOCC6)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-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is ZEXPWFUVOXTEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O2/c1-19-17-39(18-35-19)25-12-22(29(30,31)32)11-23(13-25)36-28(41)21-10-20(14-33-15-21)2-3-24-16-34-26-4-5-27(37-40(24)26)38-6-8-42-9-7-38/h4-5,10-18H,6-9H2,1H3,(H,36,41).

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

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).