3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine

C₇₉H₆₈F₃N₁₇O₆S — CID 159035789

About 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine

3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine (PubChem CID 159035789) has the molecular formula C₇₉H₆₈F₃N₁₇O₆S and a molecular weight of 1440.59 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine
• PubChem CID: 159035789
• Molecular Formula: C₇₉H₆₈F₃N₁₇O₆S
• Molecular Weight: 1440.59 g/mol
• Exact Mass: 1439.52
• IUPAC Name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine
• SMILES: CCCOc1cnc2c(CCCOc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.CN(C)c1ccc(CCCc2noc3c(C#Cc4cnn5cccnc45)nccc23)cc1.Cc1ccc2c(Sc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12
• InChI: InChI=1S/C33H32F3N5O3.C25H22N6O.C21H14N6O2S/c1-2-15-43-30-21-37-31-28(39-44-32(31)27(30)11-10-24-20-38-41-14-4-3-9-29(24)41)8-7-16-42-26-18-23(22-40-12-5-6-13-40)17-25(19-26)33(34,35)36;1-30(2)20-10-7-18(8-11-20)5-3-6-22-21-13-15-26-23(24(21)32-29-22)12-9-19-17-28-31-16-4-14-27-25(19)31;1-12-2-6-16-18(15(12)7-5-14-10-23-27-11-22-9-8-17(14)27)28-26-20(16)30-21-24-19(25-29-21)13-3-4-13/h3-4,9,14,17-21H,2,5-8,12-13,15-16,22H2,1H3;4,7-8,10-11,13-17H,3,5-6H2,1-2H3;2,6,8-11,13H,3-4H2,1H3
• InChIKey: JVLCPEIYGUFIDG-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 245.41 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.59
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine?

The IUPAC name of 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine (CID 159035789) is 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine.

What is the SMILES notation for 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine?

The canonical SMILES for 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine is CCCOc1cnc2c(CCCOc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.CN(C)c1ccc(CCCc2noc3c(C#Cc4cnn5cccnc45)nccc23)cc1.Cc1ccc2c(Sc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12.

What is the InChIKey of 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine?

The InChIKey is JVLCPEIYGUFIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3.C25H22N6O.C21H14N6O2S/c1-2-15-43-30-21-37-31-28(39-44-32(31)27(30)11-10-24-20-38-41-14-4-3-9-29(24)41)8-7-16-42-26-18-23(22-40-12-5-6-13-40)17-25(19-26)33(34,35)36;1-30(2)20-10-7-18(8-11-20)5-3-6-22-21-13-15-26-23(24(21)32-29-22)12-9-19-17-28-31-16-4-14-27-25(19)31;1-12-2-6-16-18(15(12)7-5-14-10-23-27-11-22-9-8-17(14)27)28-26-20(16)30-21-24-19(25-29-21)13-3-4-13/h3-4,9,14,17-21H,2,5-8,12-13,15-16,22H2,1H3;4,7-8,10-11,13-17H,3,5-6H2,1-2H3;2,6,8-11,13H,3-4H2,1H3.

What are the key properties of 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine?

3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine has a molecular weight of 1440.59 g/mol, XLogP of 14.58, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 159035789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159035789 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.