3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole

C70H52F6N8O3 — CID 159849961

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole (PubChem CID 159849961) has the molecular formula C70H52F6N8O3 and a molecular weight of 1167.23 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole
• PubChem CID: 159849961
• Molecular Formula: C70H52F6N8O3
• Molecular Weight: 1167.23 g/mol
• Exact Mass: 1166.41
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cccnc1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cccnn1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cncnc1
• InChI: InChI=1S/C24H18F2N2O.2C23H17F2N3O/c1-16-8-10-21-22(14-18-5-3-7-19(13-18)24(2,25)26)28-29-23(21)20(16)11-9-17-6-4-12-27-15-17;1-15-8-10-20-21(14-16-5-3-6-17(13-16)23(2,24)25)28-29-22(20)19(15)11-9-18-7-4-12-26-27-18;1-15-6-8-20-21(11-16-4-3-5-18(10-16)23(2,24)25)28-29-22(20)19(15)9-7-17-12-26-14-27-13-17/h3-8,10,12-13,15H,14H2,1-2H3;3-8,10,12-13H,14H2,1-2H3;3-6,8,10,12-14H,11H2,1-2H3
• InChIKey: NPUNDSBSIFUXQD-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 142.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.23
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole?

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole (CID 159849961) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole.

What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole?

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cccnc1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cccnn1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cncnc1.

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

The InChIKey is NPUNDSBSIFUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O.2C23H17F2N3O/c1-16-8-10-21-22(14-18-5-3-7-19(13-18)24(2,25)26)28-29-23(21)20(16)11-9-17-6-4-12-27-15-17;1-15-8-10-20-21(14-16-5-3-6-17(13-16)23(2,24)25)28-29-22(20)19(15)11-9-18-7-4-12-26-27-18;1-15-6-8-20-21(11-16-4-3-5-18(10-16)23(2,24)25)28-29-22(20)19(15)9-7-17-12-26-14-27-13-17/h3-8,10,12-13,15H,14H2,1-2H3;3-8,10,12-13H,14H2,1-2H3;3-6,8,10,12-14H,11H2,1-2H3.

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

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole has a molecular weight of 1167.23 g/mol, XLogP of 15.69, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole is sourced from PubChem (CID 159849961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).