7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane

C47H39F3N10O2 — CID 157216729

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane (PubChem CID 157216729) has the molecular formula C47H39F3N10O2 and a molecular weight of 832.89 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane
• PubChem CID: 157216729
• Molecular Formula: C47H39F3N10O2
• Molecular Weight: 832.89 g/mol
• Exact Mass: 832.32
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane
• SMILES: C.C.Cc1ccc2c(C)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cc(Cn4ccnc4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C28H19F3N6O.C17H12N4O.2CH4/c1-18-4-6-24-25(14-19-11-20(16-36-10-9-32-17-36)13-21(12-19)28(29,30)31)35-38-27(24)23(18)7-5-22-15-33-26-3-2-8-34-37(22)26;1-11-5-7-15-12(2)20-22-17(15)14(11)8-6-13-10-18-16-4-3-9-19-21(13)16;;/h2-4,6,8-13,15,17H,14,16H2,1H3;3-5,7,9-10H,1-2H3;2*1H4
• InChIKey: ASMVCWVSZHONAK-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 130.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.89
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane (CID 157216729) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane.

What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane?

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane is C.C.Cc1ccc2c(C)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cc(Cn4ccnc4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane?

The InChIKey is ASMVCWVSZHONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O.C17H12N4O.2CH4/c1-18-4-6-24-25(14-19-11-20(16-36-10-9-32-17-36)13-21(12-19)28(29,30)31)35-38-27(24)23(18)7-5-22-15-33-26-3-2-8-34-37(22)26;1-11-5-7-15-12(2)20-22-17(15)14(11)8-6-13-10-18-16-4-3-9-19-21(13)16;;/h2-4,6,8-13,15,17H,14,16H2,1H3;3-5,7,9-10H,1-2H3;2*1H4.

What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane?

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane has a molecular weight of 832.89 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane is sourced from PubChem (CID 157216729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).