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

C76H55F6N11O3 — CID 162221629

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

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole (PubChem CID 162221629) has the molecular formula C76H55F6N11O3 and a molecular weight of 1284.34 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole
• PubChem CID: 162221629
• Molecular Formula: C76H55F6N11O3
• Molecular Weight: 1284.34 g/mol
• Exact Mass: 1283.44
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2cccnc12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2cnccc12
• InChI: InChI=1S/C26H19F2N3O.2C25H18F2N4O/c1-17-9-11-22-23(15-18-6-5-7-20(14-18)26(2,27)28)30-32-25(22)21(17)12-10-19-16-29-31-13-4-3-8-24(19)31;1-16-7-9-21-22(14-17-5-3-6-19(13-17)25(2,26)27)30-32-23(21)20(16)10-8-18-15-29-31-12-4-11-28-24(18)31;1-16-6-8-21-22(13-17-4-3-5-19(12-17)25(2,26)27)30-32-24(21)20(16)9-7-18-14-29-31-15-28-11-10-23(18)31/h3-9,11,13-14,16H,15H2,1-2H3;3-7,9,11-13,15H,14H2,1-2H3;3-6,8,10-12,14-15H,13H2,1-2H3
• InChIKey: ZUEXQVZDJZTVIX-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 155.77 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.34
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole (CID 162221629) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole.

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

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2cccnc12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnn2cnccc12.

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

The InChIKey is ZUEXQVZDJZTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O.2C25H18F2N4O/c1-17-9-11-22-23(15-18-6-5-7-20(14-18)26(2,27)28)30-32-25(22)21(17)12-10-19-16-29-31-13-4-3-8-24(19)31;1-16-7-9-21-22(14-17-5-3-6-19(13-17)25(2,26)27)30-32-23(21)20(16)10-8-18-15-29-31-12-4-11-28-24(18)31;1-16-6-8-21-22(13-17-4-3-5-19(12-17)25(2,26)27)30-32-24(21)20(16)9-7-18-14-29-31-15-28-11-10-23(18)31/h3-9,11,13-14,16H,15H2,1-2H3;3-7,9,11-13,15H,14H2,1-2H3;3-6,8,10-12,14-15H,13H2,1-2H3.

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

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole has a molecular weight of 1284.34 g/mol, XLogP of 16.45, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole is sourced from PubChem (CID 162221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).