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

C80H64F6N12O3 — CID 159106740

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

6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole (PubChem CID 159106740) has the molecular formula C80H64F6N12O3 and a molecular weight of 1355.46 g/mol. Its IUPAC name is 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole.

Molecular Properties

• Compound Name: 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole
• PubChem CID: 159106740
• Molecular Formula: C80H64F6N12O3
• Molecular Weight: 1355.46 g/mol
• Exact Mass: 1354.51
• IUPAC Name: 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole
• SMILES: CC(C)(C)c1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1c(C)c(C)c2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3ccc(C(C)(F)F)cc3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C28H24F2N4O.C27H22F2N4O.C25H18F2N4O/c1-27(2,3)23-13-12-22-24(16-18-7-5-8-19(15-18)28(4,29)30)33-35-26(22)21(23)11-10-20-17-31-25-9-6-14-32-34(20)25;1-16-17(2)22(11-10-21-15-30-24-9-6-12-31-33(21)24)26-25(18(16)3)23(32-34-26)14-19-7-5-8-20(13-19)27(4,28)29;1-16-5-11-21-22(14-17-6-8-18(9-7-17)25(2,26)27)30-32-24(21)20(16)12-10-19-15-28-23-4-3-13-29-31(19)23/h5-9,12-15,17H,16H2,1-4H3;5-9,12-13,15H,14H2,1-4H3;3-9,11,13,15H,14H2,1-2H3
• InChIKey: KDZCIKATEWPPME-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 168.66 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.46
LogP ≤ 5	17.45
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 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole?

The IUPAC name of 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole (CID 159106740) is 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole.

What is the SMILES notation for 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole?

The canonical SMILES for 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole is CC(C)(C)c1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1c(C)c(C)c2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3ccc(C(C)(F)F)cc3)noc2c1C#Cc1cnc2cccnn12.

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

The InChIKey is KDZCIKATEWPPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O.C27H22F2N4O.C25H18F2N4O/c1-27(2,3)23-13-12-22-24(16-18-7-5-8-19(15-18)28(4,29)30)33-35-26(22)21(23)11-10-20-17-31-25-9-6-14-32-34(20)25;1-16-17(2)22(11-10-21-15-30-24-9-6-12-31-33(21)24)26-25(18(16)3)23(32-34-26)14-19-7-5-8-20(13-19)27(4,28)29;1-16-5-11-21-22(14-17-6-8-18(9-7-17)25(2,26)27)30-32-24(21)20(16)12-10-19-15-28-23-4-3-13-29-31(19)23/h5-9,12-15,17H,16H2,1-4H3;5-9,12-13,15H,14H2,1-4H3;3-9,11,13,15H,14H2,1-2H3.

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

6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole has a molecular weight of 1355.46 g/mol, XLogP of 17.45, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)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)-4,5,6-trimethyl-1,2-benzoxazole is sourced from PubChem (CID 159106740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).