4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C30H28F6N6O6 — CID 160871879

About 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 160871879) has the molecular formula C30H28F6N6O6 and a molecular weight of 682.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 160871879
• Molecular Formula: C30H28F6N6O6
• Molecular Weight: 682.58 g/mol
• Exact Mass: 682.20
• IUPAC Name: 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3nc(Oc4ccc(-n5ccnc5)cc4)ccc3n2)cc1.FC(F)F.O=C(O)C(F)(F)F.O=CO
• InChI: InChI=1S/C26H24N6O2.C2HF3O2.CHF3.CH2O2/c1-26(2,3)19-6-4-18(5-7-19)25(33)29-22-16-32-23(28-22)12-13-24(30-32)34-21-10-8-20(9-11-21)31-15-14-27-17-31;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-17H,1-3H3,(H,29,33);(H,6,7);1H;1H,(H,2,3)
• InChIKey: BJDUHTMZAOVUOY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 160871879) is 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(C(=O)Nc2cn3nc(Oc4ccc(-n5ccnc5)cc4)ccc3n2)cc1.FC(F)F.O=C(O)C(F)(F)F.O=CO.

What is the InChIKey of 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BJDUHTMZAOVUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C2HF3O2.CHF3.CH2O2/c1-26(2,3)19-6-4-18(5-7-19)25(33)29-22-16-32-23(28-22)12-13-24(30-32)34-21-10-8-20(9-11-21)31-15-14-27-17-31;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-17H,1-3H3,(H,29,33);(H,6,7);1H;1H,(H,2,3).

What are the key properties of 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 682.58 g/mol, XLogP of 6.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-(4-imidazol-1-ylphenoxy)imidazo[1,2-b]pyridazin-2-yl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160871879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).