7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C24H16F3N5O — CID 146522929

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522929) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522929
• Molecular Formula: C24H16F3N5O
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.13
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1cc(Nc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F3N5O/c1-14-10-16(24(25,26)27)12-17(11-14)30-23-20-7-5-15(2)19(22(20)33-31-23)8-6-18-13-28-21-4-3-9-29-32(18)21/h3-5,7,9-13H,1-2H3,(H,30,31)
• InChIKey: VNBPNWCIKFZYCH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	5.65
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-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522929) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)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-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1cc(Nc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)cc(C(F)(F)F)c1.

What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The InChIKey is VNBPNWCIKFZYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c1-14-10-16(24(25,26)27)12-17(11-14)30-23-20-7-5-15(2)19(22(20)33-31-23)8-6-18-13-28-21-4-3-9-29-32(18)21/h3-5,7,9-13H,1-2H3,(H,30,31).

What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 447.42 g/mol, XLogP of 5.65, 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-3-ylethynyl)-6-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).