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

C26H20F3N5O — CID 146522851

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

6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522851) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522851
• Molecular Formula: C26H20F3N5O
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.16
• IUPAC Name: 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: CC(C)(C)c1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C26H20F3N5O/c1-25(2,3)21-12-11-20-23(19(21)10-9-18-15-30-22-8-5-13-31-34(18)22)35-33-24(20)32-17-7-4-6-16(14-17)26(27,28)29/h4-8,11-15H,1-3H3,(H,32,33)
• InChIKey: VOZQMUOPZHLALG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	6.33
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 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522851) is 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

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

The canonical SMILES for 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is CC(C)(C)c1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

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

The InChIKey is VOZQMUOPZHLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-25(2,3)21-12-11-20-23(19(21)10-9-18-15-30-22-8-5-13-31-34(18)22)35-33-24(20)32-17-7-4-6-16(14-17)26(27,28)29/h4-8,11-15H,1-3H3,(H,32,33).

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

6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 475.47 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).