3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole

C76H56F6N12O3 — CID 160689202

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole (PubChem CID 160689202) has the molecular formula C76H56F6N12O3 and a molecular weight of 1299.35 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
• PubChem CID: 160689202
• Molecular Formula: C76H56F6N12O3
• Molecular Weight: 1299.35 g/mol
• Exact Mass: 1298.45
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
• SMILES: Cc1cc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c2c1.Cc1ccc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c12.Cc1ccc2c(Cc3cccc(CC(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C26H20F2N4O.2C25H18F2N4O/c1-17-8-10-22-23(14-18-5-3-6-19(13-18)15-26(2,27)28)31-33-25(22)21(17)11-9-20-16-29-24-7-4-12-30-32(20)24;1-16-8-9-18(10-11-20-15-28-22-7-4-12-29-31(20)22)24-23(16)21(30-32-24)14-17-5-3-6-19(13-17)25(2,26)27;1-16-11-18(8-9-20-15-28-23-7-4-10-29-31(20)23)24-21(12-16)22(30-32-24)14-17-5-3-6-19(13-17)25(2,26)27/h3-8,10,12-13,16H,14-15H2,1-2H3;3-9,12-13,15H,14H2,1-2H3;3-7,10-13,15H,14H2,1-2H3
• InChIKey: RPENDTDWBKHUTK-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 168.66 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.35
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole (CID 160689202) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-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)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole is Cc1cc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c2c1.Cc1ccc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c12.Cc1ccc2c(Cc3cccc(CC(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The InChIKey is RPENDTDWBKHUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O.2C25H18F2N4O/c1-17-8-10-22-23(14-18-5-3-6-19(13-18)15-26(2,27)28)31-33-25(22)21(17)11-9-20-16-29-24-7-4-12-30-32(20)24;1-16-8-9-18(10-11-20-15-28-22-7-4-12-29-31(20)22)24-23(16)21(30-32-24)14-17-5-3-6-19(13-17)25(2,26)27;1-16-11-18(8-9-20-15-28-23-7-4-10-29-31(20)23)24-21(12-16)22(30-32-24)14-17-5-3-6-19(13-17)25(2,26)27/h3-8,10,12-13,16H,14-15H2,1-2H3;3-9,12-13,15H,14H2,1-2H3;3-7,10-13,15H,14H2,1-2H3.

What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole has a molecular weight of 1299.35 g/mol, XLogP of 15.93, 10 rotatable bonds, 0 hydrogen bond donors, and 15 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)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 160689202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).