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

C23H14F3N5O — CID 177375425

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

7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 177375425) has the molecular formula C23H14F3N5O and a molecular weight of 433.39 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 177375425
• Molecular Formula: C23H14F3N5O
• Molecular Weight: 433.39 g/mol
• Exact Mass: 433.12
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cn2ncccc2n1
• InChI: InChI=1S/C23H14F3N5O/c1-14-7-9-19-21(18(14)10-8-17-13-31-20(28-17)6-3-11-27-31)32-30-22(19)29-16-5-2-4-15(12-16)23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30)
• InChIKey: RPXRXGYRGBQLGS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 177375425) is 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

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

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cn2ncccc2n1.

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

The InChIKey is RPXRXGYRGBQLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O/c1-14-7-9-19-21(18(14)10-8-17-13-31-20(28-17)6-3-11-27-31)32-30-22(19)29-16-5-2-4-15(12-16)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-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 433.39 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 177375425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).