3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole

C85H59F4N11O3 — CID 161401904

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole (PubChem CID 161401904) has the molecular formula C85H59F4N11O3 and a molecular weight of 1358.47 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole
• PubChem CID: 161401904
• Molecular Formula: C85H59F4N11O3
• Molecular Weight: 1358.47 g/mol
• Exact Mass: 1357.47
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole
• SMILES: CC(F)(F)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(-c4ccccc4)ccc23)c1.Cc1ccc2c(Cc3cccc(-c4ccccc4)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C30H20F2N4O.C29H20N4O.C26H19F2N3O/c1-30(31,32)22-10-5-7-20(17-22)18-27-26-15-14-24(21-8-3-2-4-9-21)25(29(26)37-35-27)13-12-23-19-33-28-11-6-16-34-36(23)28;1-20-12-14-26-27(18-21-7-5-10-23(17-21)22-8-3-2-4-9-22)32-34-29(26)25(20)15-13-24-19-30-28-11-6-16-31-33(24)28;1-16-6-9-22-24(14-18-4-3-5-20(13-18)26(2,27)28)31-32-25(22)21(16)10-7-17-8-11-23-19(12-17)15-29-30-23/h2-11,14-17,19H,18H2,1H3;2-12,14,16-17,19H,18H2,1H3;3-6,8-9,11-13,15H,14H2,1-2H3,(H,29,30)
• InChIKey: VUIPLFZGXBYINJ-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 167.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.47
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole?

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole (CID 161401904) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole?

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole is CC(F)(F)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(-c4ccccc4)ccc23)c1.Cc1ccc2c(Cc3cccc(-c4ccccc4)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2[nH]ncc2c1.

What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole?

The InChIKey is VUIPLFZGXBYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O.C29H20N4O.C26H19F2N3O/c1-30(31,32)22-10-5-7-20(17-22)18-27-26-15-14-24(21-8-3-2-4-9-21)25(29(26)37-35-27)13-12-23-19-33-28-11-6-16-34-36(23)28;1-20-12-14-26-27(18-21-7-5-10-23(17-21)22-8-3-2-4-9-22)32-34-29(26)25(20)15-13-24-19-30-28-11-6-16-31-33(24)28;1-16-6-9-22-24(14-18-4-3-5-20(13-18)26(2,27)28)31-32-25(22)21(16)10-7-17-8-11-23-19(12-17)15-29-30-23/h2-11,14-17,19H,18H2,1H3;2-12,14,16-17,19H,18H2,1H3;3-6,8-9,11-13,15H,14H2,1-2H3,(H,29,30).

What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole?

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole has a molecular weight of 1358.47 g/mol, XLogP of 18.59, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 161401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).