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

IUPAC3-[(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
SMILESCCCOc1cnc2c(CCCOc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.CN(C)c1ccc(CCCc2noc3c(C#Cc4cnn5cccnc45)nccc23)cc1.Cc1ccc2c(Sc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12
InChIInChI=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
InChIKeyJVLCPEIYGUFIDG-UHFFFAOYSA-N
MW1440.59 g/mol
LogP14.58
Rot. Bonds18

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 Name3-[(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 CID159035789
Molecular FormulaC79H68F3N17O6S
Molecular Weight1440.59 g/mol
Exact Mass1439.52
IUPAC Name3-[(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
SMILESCCCOc1cnc2c(CCCOc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.CN(C)c1ccc(CCCc2noc3c(C#Cc4cnn5cccnc45)nccc23)cc1.Cc1ccc2c(Sc3nc(C4CC4)no3)noc2c1C#Cc1cnn2cnccc12
InChIInChI=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
InChIKeyJVLCPEIYGUFIDG-UHFFFAOYSA-N
XLogP14.58
TPSA245.41 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.59
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

Analyze 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 with MolForge

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Related Compounds

CID 157967017
CID 157967017
3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
CID 158380271
3-[[3-(1,1-difluoroethyl)-5-(piperidin-1-ylmethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-methoxy-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]furo[3,2-c]pyridine;3-[[3-[(4-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-[1,2]oxazolo[4,5-d]pyrimidine;3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-N-[5-(trifluoromethyl)-3-pyridinyl]furo[3,2-c]pyridin-6-amine
CID 158955892
7-[2-(2H-benzotriazol-5-yl)ethynyl]-5-ethyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]furo[2,3-c]pyridine;N-[[7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-N-methyl-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanamine;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-b]pyridine
CID 162260701
2,3-Ditert-butyl-1-benzofuran;4,5-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-1,3-benzoxazole;5,6-ditert-butylfuro[2,3-b]pyridine;5,6-ditert-butylfuro[3,2-b]pyridine;4,5-ditert-butylfuro[2,3-c]pyridine;7,8-ditert-butylimidazo[1,5-c]pyrimidine;1,2-ditert-butylindolizine;6,7-ditert-butylpyrazolo[1,5-a]pyrazine;2,3-ditert-butylpyrazolo[1,5-a]pyridine;5,6-ditert-butylpyrrolo[1,2-b]pyridazine;5,6-ditert-butyltriazolo[1,5-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[1,5-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;methane
CID 158431370

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).