7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine

C23H14Cl3N5O2 — CID 146523781

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146523781) has the molecular formula C23H14Cl3N5O2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146523781
• Molecular Formula: C23H14Cl3N5O2
• Molecular Weight: 498.76 g/mol
• Exact Mass: 497.02
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: COc1ccc2c(Nc3cccc(C(Cl)(Cl)Cl)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C23H14Cl3N5O2/c1-32-19-10-9-18-21(17(19)8-7-16-13-27-20-6-3-11-28-31(16)20)33-30-22(18)29-15-5-2-4-14(12-15)23(24,25)26/h2-6,9-13H,1H3,(H,29,30)
• InChIKey: IXSZFDBMDWGISG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146523781) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine is COc1ccc2c(Nc3cccc(C(Cl)(Cl)Cl)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine?

The InChIKey is IXSZFDBMDWGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N5O2/c1-32-19-10-9-18-21(17(19)8-7-16-13-27-20-6-3-11-28-31(16)20)33-30-22(18)29-15-5-2-4-14(12-15)23(24,25)26/h2-6,9-13H,1H3,(H,29,30).

What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 498.76 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146523781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).