3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile

C102H76F4N16O6 — CID 157372870

About 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile (PubChem CID 157372870) has the molecular formula C102H76F4N16O6 and a molecular weight of 1697.83 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile
• PubChem CID: 157372870
• Molecular Formula: C102H76F4N16O6
• Molecular Weight: 1697.83 g/mol
• Exact Mass: 1696.61
• IUPAC Name: 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile
• SMILES: COc1cccc(Cc2noc3c(C#Cc4ccc5[nH]ncc5c4)c(C)ccc23)c1.Cc1ccc2c(Cc3cccc(C(C)(C)C#N)c3)noc2c1C#Cc1ccc2[nH]ncc2n1.Cc1ccc2c(Cc3cccc(OC(C)(F)F)c3)noc2c1C#Cc1ccc2cn[nH]c2c1.Cc1ccc2c(Cc3cncc(C(C)(F)F)c3)noc2c1C#Cc1cnc2[nH]ncc2c1
• InChI: InChI=1S/C27H21N5O.C26H19F2N3O2.C25H19N3O2.C24H17F2N5O/c1-17-7-10-22-24(14-18-5-4-6-19(13-18)27(2,3)16-28)32-33-26(22)21(17)11-8-20-9-12-23-25(30-20)15-29-31-23;1-16-6-10-22-24(14-18-4-3-5-20(12-18)32-26(2,27)28)31-33-25(22)21(16)11-8-17-7-9-19-15-29-30-23(19)13-17;1-16-6-9-22-24(14-18-4-3-5-20(13-18)29-2)28-30-25(22)21(16)10-7-17-8-11-23-19(12-17)15-26-27-23;1-14-3-5-20-21(9-16-8-18(13-27-10-16)24(2,25)26)31-32-22(20)19(14)6-4-15-7-17-12-29-30-23(17)28-11-15/h4-7,9-10,12-13,15H,14H2,1-3H3,(H,29,31);3-7,9-10,12-13,15H,14H2,1-2H3,(H,29,30);3-6,8-9,11-13,15H,14H2,1-2H3,(H,26,27);3,5,7-8,10-13H,9H2,1-2H3,(H,28,29,30)
• InChIKey: BJYWQYFKKSBNOO-UHFFFAOYSA-N
• XLogP: 21.11
• TPSA: 299.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.83
LogP ≤ 5	21.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile?

The IUPAC name of 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile (CID 157372870) is 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile.

What is the SMILES notation for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile?

The canonical SMILES for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile is COc1cccc(Cc2noc3c(C#Cc4ccc5[nH]ncc5c4)c(C)ccc23)c1.Cc1ccc2c(Cc3cccc(C(C)(C)C#N)c3)noc2c1C#Cc1ccc2[nH]ncc2n1.Cc1ccc2c(Cc3cccc(OC(C)(F)F)c3)noc2c1C#Cc1ccc2cn[nH]c2c1.Cc1ccc2c(Cc3cncc(C(C)(F)F)c3)noc2c1C#Cc1cnc2[nH]ncc2c1.

What is the InChIKey of 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile?

The InChIKey is BJYWQYFKKSBNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O.C26H19F2N3O2.C25H19N3O2.C24H17F2N5O/c1-17-7-10-22-24(14-18-5-4-6-19(13-18)27(2,3)16-28)32-33-26(22)21(17)11-8-20-9-12-23-25(30-20)15-29-31-23;1-16-6-10-22-24(14-18-4-3-5-20(12-18)32-26(2,27)28)31-33-25(22)21(16)11-8-17-7-9-19-15-29-30-23(19)13-17;1-16-6-9-22-24(14-18-4-3-5-20(13-18)29-2)28-30-25(22)21(16)10-7-17-8-11-23-19(12-17)15-26-27-23;1-14-3-5-20-21(9-16-8-18(13-27-10-16)24(2,25)26)31-32-22(20)19(14)6-4-15-7-17-12-29-30-23(17)28-11-15/h4-7,9-10,12-13,15H,14H2,1-3H3,(H,29,31);3-7,9-10,12-13,15H,14H2,1-2H3,(H,29,30);3-6,8-9,11-13,15H,14H2,1-2H3,(H,26,27);3,5,7-8,10-13H,9H2,1-2H3,(H,28,29,30).

What are the key properties of 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile?

3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile has a molecular weight of 1697.83 g/mol, XLogP of 21.11, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-6-methyl-1,2-benzoxazole;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-1,2-benzoxazole;2-methyl-2-[3-[[6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile is sourced from PubChem (CID 157372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).