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

C23H14F3N5O2 — CID 146522930

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

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522930) has the molecular formula C23H14F3N5O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522930
• Molecular Formula: C23H14F3N5O2
• Molecular Weight: 449.39 g/mol
• Exact Mass: 449.11
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C23H14F3N5O2/c1-14-7-9-19-21(18(14)10-8-16-13-27-20-6-3-11-28-31(16)20)33-30-22(19)29-15-4-2-5-17(12-15)32-23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30)
• InChIKey: VUIGEDUPCXHWEP-UHFFFAOYSA-N
• XLogP: 5.22
• 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	449.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine (CID 146522930) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine.

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

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

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

The InChIKey is VUIGEDUPCXHWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2/c1-14-7-9-19-21(18(14)10-8-16-13-27-20-6-3-11-28-31(16)20)33-30-22(19)29-15-4-2-5-17(12-15)32-23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30).

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

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 449.39 g/mol, XLogP of 5.22, 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-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).