3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

C102H71F10N19O5 — CID 159291217

About 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 159291217) has the molecular formula C102H71F10N19O5 and a molecular weight of 1832.80 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• PubChem CID: 159291217
• Molecular Formula: C102H71F10N19O5
• Molecular Weight: 1832.80 g/mol
• Exact Mass: 1831.57
• IUPAC Name: 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• SMILES: Cc1cc(Cc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)cc(C(F)(F)F)c1.Cc1ccc2c(Cc3cccc(OC(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cncc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1cn(-c2cc(Cc3noc4c(C#Cc5cnc6cccnn56)c(C)ccc34)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H19F3N6O.C25H17F3N4O.C25H18F2N4O2.C24H17F2N5O/c1-17-5-7-24-25(12-19-10-20(28(29,30)31)13-22(11-19)36-15-18(2)33-16-36)35-38-27(24)23(17)8-6-21-14-32-26-4-3-9-34-37(21)26;1-15-10-17(12-18(11-15)25(26,27)28)13-22-21-7-5-16(2)20(24(21)33-31-22)8-6-19-14-29-23-4-3-9-30-32(19)23;1-16-8-10-21-22(14-17-5-3-6-19(13-17)32-25(2,26)27)30-33-24(21)20(16)11-9-18-15-28-23-7-4-12-29-31(18)23;1-15-5-7-20-21(11-16-10-17(13-27-12-16)24(2,25)26)30-32-23(20)19(15)8-6-18-14-28-22-4-3-9-29-31(18)22/h3-5,7,9-11,13-16H,12H2,1-2H3;3-5,7,9-12,14H,13H2,1-2H3;3-8,10,12-13,15H,14H2,1-2H3;3-5,7,9-10,12-14H,11H2,1-2H3
• InChIKey: LADLUMLHHFBIJV-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 264.82 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.80
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The IUPAC name of 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (CID 159291217) is 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The canonical SMILES for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is Cc1cc(Cc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)cc(C(F)(F)F)c1.Cc1ccc2c(Cc3cccc(OC(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cncc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.Cc1cn(-c2cc(Cc3noc4c(C#Cc5cnc6cccnn56)c(C)ccc34)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is LADLUMLHHFBIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O.C25H17F3N4O.C25H18F2N4O2.C24H17F2N5O/c1-17-5-7-24-25(12-19-10-20(28(29,30)31)13-22(11-19)36-15-18(2)33-16-36)35-38-27(24)23(17)8-6-21-14-32-26-4-3-9-34-37(21)26;1-15-10-17(12-18(11-15)25(26,27)28)13-22-21-7-5-16(2)20(24(21)33-31-22)8-6-19-14-29-23-4-3-9-30-32(19)23;1-16-8-10-21-22(14-17-5-3-6-19(13-17)32-25(2,26)27)30-33-24(21)20(16)11-9-18-15-28-23-7-4-12-29-31(18)23;1-15-5-7-20-21(11-16-10-17(13-27-12-16)24(2,25)26)30-32-23(20)19(15)8-6-18-14-28-22-4-3-9-29-31(18)22/h3-5,7,9-11,13-16H,12H2,1-2H3;3-5,7,9-12,14H,13H2,1-2H3;3-8,10,12-13,15H,14H2,1-2H3;3-5,7,9-10,12-14H,11H2,1-2H3.

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

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 1832.80 g/mol, XLogP of 21.02, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 159291217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).