2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole

C89H75F2N15O4 — CID 161295701

About 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole

2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 161295701) has the molecular formula C89H75F2N15O4 and a molecular weight of 1456.68 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole
• PubChem CID: 161295701
• Molecular Formula: C89H75F2N15O4
• Molecular Weight: 1456.68 g/mol
• Exact Mass: 1455.61
• IUPAC Name: 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole
• SMILES: C#CC(C)(C)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)c1.Cc1ccc2c(Cc3cc(C(C)(F)F)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cc(CN4CCOCC4)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H30N6O2.C29H23F2N5O.C28H22N4O/c1-22-6-8-28-29(36-40-31(28)27(22)9-7-26-19-34-30-5-4-10-35-38(26)30)18-23-15-24(20-37-11-13-39-14-12-37)17-25(16-23)32(2,3)21-33;1-18-7-9-24-25(14-19-12-20(28(2,3)17-32)15-21(13-19)29(4,30)31)35-37-27(24)23(18)10-8-22-16-33-26-6-5-11-34-36(22)26;1-5-28(3,4)21-9-6-8-20(16-21)17-25-24-13-11-19(2)23(27(24)33-31-25)14-12-22-18-29-26-10-7-15-30-32(22)26/h4-6,8,10,15-17,19H,11-14,18,20H2,1-3H3;5-7,9,11-13,15-16H,14H2,1-4H3;1,6-11,13,15-16,18H,17H2,2-4H3
• InChIKey: VGYDTEBJLCDPQW-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 228.71 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.68
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole?

The IUPAC name of 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole (CID 161295701) is 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole.

What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole?

The canonical SMILES for 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole is C#CC(C)(C)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(C)ccc23)c1.Cc1ccc2c(Cc3cc(C(C)(F)F)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.Cc1ccc2c(Cc3cc(CN4CCOCC4)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole?

The InChIKey is VGYDTEBJLCDPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2.C29H23F2N5O.C28H22N4O/c1-22-6-8-28-29(36-40-31(28)27(22)9-7-26-19-34-30-5-4-10-35-38(26)30)18-23-15-24(20-37-11-13-39-14-12-37)17-25(16-23)32(2,3)21-33;1-18-7-9-24-25(14-19-12-20(28(2,3)17-32)15-21(13-19)29(4,30)31)35-37-27(24)23(18)10-8-22-16-33-26-6-5-11-34-36(22)26;1-5-28(3,4)21-9-6-8-20(16-21)17-25-24-13-11-19(2)23(27(24)33-31-25)14-12-22-18-29-26-10-7-15-30-32(22)26/h4-6,8,10,15-17,19H,11-14,18,20H2,1-3H3;5-7,9,11-13,15-16H,14H2,1-4H3;1,6-11,13,15-16,18H,17H2,2-4H3.

What are the key properties of 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole?

2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 1456.68 g/mol, XLogP of 15.97, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-difluoroethyl)-5-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]phenyl]-2-methylpropanenitrile;2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-(2-methylbut-3-yn-2-yl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 161295701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).