3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine

C76H58F6N14O3 — CID 159311563

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine (PubChem CID 159311563) has the molecular formula C76H58F6N14O3 and a molecular weight of 1329.38 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine
• PubChem CID: 159311563
• Molecular Formula: C76H58F6N14O3
• Molecular Weight: 1329.38 g/mol
• Exact Mass: 1328.47
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine
• SMILES: CC(F)(F)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(N)ccc23)c1.CCc1cc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c2c1.CN(C)c1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C26H21F2N5O.C26H20F2N4O.C24H17F2N5O/c1-26(27,28)18-7-4-6-17(14-18)15-22-20-11-12-23(32(2)3)21(25(20)34-31-22)10-9-19-16-29-24-8-5-13-30-33(19)24;1-3-17-12-19(9-10-21-16-29-24-8-5-11-30-32(21)24)25-22(14-17)23(31-33-25)15-18-6-4-7-20(13-18)26(2,27)28;1-24(25,26)16-5-2-4-15(12-16)13-21-19-9-10-20(27)18(23(19)32-30-21)8-7-17-14-28-22-6-3-11-29-31(17)22/h4-8,11-14,16H,15H2,1-3H3;4-8,11-14,16H,3,15H2,1-2H3;2-6,9-12,14H,13,27H2,1H3
• InChIKey: LCPQIKUEPPAHBB-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 197.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.38
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine?

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine (CID 159311563) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine is CC(F)(F)c1cccc(Cc2noc3c(C#Cc4cnc5cccnn45)c(N)ccc23)c1.CCc1cc(C#Cc2cnc3cccnn23)c2onc(Cc3cccc(C(C)(F)F)c3)c2c1.CN(C)c1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine?

The InChIKey is LCPQIKUEPPAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O.C26H20F2N4O.C24H17F2N5O/c1-26(27,28)18-7-4-6-17(14-18)15-22-20-11-12-23(32(2)3)21(25(20)34-31-22)10-9-19-16-29-24-8-5-13-30-33(19)24;1-3-17-12-19(9-10-21-16-29-24-8-5-11-30-32(21)24)25-22(14-17)23(31-33-25)15-18-6-4-7-20(13-18)26(2,27)28;1-24(25,26)16-5-2-4-15(12-16)13-21-19-9-10-20(27)18(23(19)32-30-21)8-7-17-14-28-22-6-3-11-29-31(17)22/h4-8,11-14,16H,15H2,1-3H3;4-8,11-14,16H,3,15H2,1-2H3;2-6,9-12,14H,13,27H2,1H3.

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

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine has a molecular weight of 1329.38 g/mol, XLogP of 15.13, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazol-6-amine;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N,N-dimethyl-1,2-benzoxazol-6-amine is sourced from PubChem (CID 159311563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).