3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole

C75H54F6N12O3 — CID 159630690

About 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole (PubChem CID 159630690) has the molecular formula C75H54F6N12O3 and a molecular weight of 1285.33 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
• PubChem CID: 159630690
• Molecular Formula: C75H54F6N12O3
• Molecular Weight: 1285.33 g/mol
• Exact Mass: 1284.43
• IUPAC Name: 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2nnnn2c1
• InChI: InChI=1S/C26H19F2N3O.C25H18F2N4O.C24H17F2N5O/c1-17-6-10-23-24(13-19-4-3-5-20(12-19)26(2,27)28)30-32-25(23)22(17)11-8-18-7-9-21-14-29-16-31(21)15-18;1-15-6-8-21-22(11-16-4-3-5-18(10-16)25(2,26)27)31-32-24(21)20(15)9-7-19-12-17-13-29-30-23(17)14-28-19;1-15-6-9-20-21(13-17-4-3-5-18(12-17)24(2,25)26)28-32-23(20)19(15)10-7-16-8-11-22-27-29-30-31(22)14-16/h3-7,9-10,12,14-16H,13H2,1-2H3;3-6,8,10,12-14H,11H2,1-2H3,(H,29,30);3-6,8-9,11-12,14H,13H2,1-2H3
• InChIKey: MPBVWUCIJKCDCW-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 180.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.33
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	1
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]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole (CID 159630690) is 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2nnnn2c1.

What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The InChIKey is MPBVWUCIJKCDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O.C25H18F2N4O.C24H17F2N5O/c1-17-6-10-23-24(13-19-4-3-5-20(12-19)26(2,27)28)30-32-25(23)22(17)11-8-18-7-9-21-14-29-16-31(21)15-18;1-15-6-8-21-22(11-16-4-3-5-18(10-16)25(2,26)27)31-32-24(21)20(15)9-7-19-12-17-13-29-30-23(17)14-28-19;1-15-6-9-20-21(13-17-4-3-5-18(12-17)24(2,25)26)28-32-23(20)19(15)10-7-16-8-11-22-27-29-30-31(22)14-16/h3-7,9-10,12,14-16H,13H2,1-2H3;3-6,8,10,12-14H,11H2,1-2H3,(H,29,30);3-6,8-9,11-12,14H,13H2,1-2H3.

What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole has a molecular weight of 1285.33 g/mol, XLogP of 16.07, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole is sourced from PubChem (CID 159630690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).