5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C66H62BClF2N4O10 — CID 159629652

IUPAC5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC(=O)c1ccc(-c2cc3ncc(C4CC4)c(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CC(=O)c1ccc(-c2cc3ncc(C4CC4)c(Cl)c3o2)c(F)c1.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C30H25FN2O4.C18H24BNO4.C18H13ClFNO2/c1-17(34)19-4-6-23(25(31)13-19)28-14-26-30(37-28)29(24(16-33-26)18-2-3-18)20-5-7-27(21(12-20)15-32)36-22-8-10-35-11-9-22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-9(22)11-4-5-12(14(20)6-11)16-7-15-18(23-16)17(19)13(8-21-15)10-2-3-10/h4-7,12-14,16,18,22H,2-3,8-11H2,1H3;5-6,11,15H,7-10H2,1-4H3;4-8,10H,2-3H2,1H3
InChIKeyMOYMAJDWTYJYRZ-UHFFFAOYSA-N
MW1155.50 g/mol
LogP14.59
Rot. Bonds12

About 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 159629652) has the molecular formula C66H62BClF2N4O10 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID159629652
Molecular FormulaC66H62BClF2N4O10
Molecular Weight1155.50 g/mol
Exact Mass1154.42
IUPAC Name5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC(=O)c1ccc(-c2cc3ncc(C4CC4)c(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CC(=O)c1ccc(-c2cc3ncc(C4CC4)c(Cl)c3o2)c(F)c1.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C30H25FN2O4.C18H24BNO4.C18H13ClFNO2/c1-17(34)19-4-6-23(25(31)13-19)28-14-26-30(37-28)29(24(16-33-26)18-2-3-18)20-5-7-27(21(12-20)15-32)36-22-8-10-35-11-9-22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-9(22)11-4-5-12(14(20)6-11)16-7-15-18(23-16)17(19)13(8-21-15)10-2-3-10/h4-7,12-14,16,18,22H,2-3,8-11H2,1H3;5-6,11,15H,7-10H2,1-4H3;4-8,10H,2-3H2,1H3
InChIKeyMOYMAJDWTYJYRZ-UHFFFAOYSA-N
XLogP14.59
TPSA189.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.50
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

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Related Compounds

CID 157164589
CID 157164589
(7-chloro-6-methylfuro[3,2-b]pyridin-2-yl)boronic acid;6-(7-chloro-6-methylfuro[3,2-b]pyridin-2-yl)-N-(2-hydroxyethyl)-5-methoxy-N-methylpyridine-3-carboxamide;6-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-methylfuro[3,2-b]pyridin-2-yl]-N-(2-hydroxyethyl)-5-methoxy-N-methylpyridine-3-carboxamide;N-(2-hydroxyethyl)-6-iodo-N,5-dimethylpyridine-3-carboxamide;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158287856
CID 160514945
CID 160514945
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123686807
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
CID 138576557
4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 160895050
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 71680016
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
CID 71678863
5-[2-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123223380
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
N-(1-aminopentan-3-yl)-4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzamide
CID 134565801

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 159629652) is 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC(=O)c1ccc(-c2cc3ncc(C4CC4)c(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CC(=O)c1ccc(-c2cc3ncc(C4CC4)c(Cl)c3o2)c(F)c1.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.
What is the InChIKey of 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is MOYMAJDWTYJYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4.C18H24BNO4.C18H13ClFNO2/c1-17(34)19-4-6-23(25(31)13-19)28-14-26-30(37-28)29(24(16-33-26)18-2-3-18)20-5-7-27(21(12-20)15-32)36-22-8-10-35-11-9-22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-9(22)11-4-5-12(14(20)6-11)16-7-15-18(23-16)17(19)13(8-21-15)10-2-3-10/h4-7,12-14,16,18,22H,2-3,8-11H2,1H3;5-6,11,15H,7-10H2,1-4H3;4-8,10H,2-3H2,1H3.
What are the key properties of 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1155.50 g/mol, XLogP of 14.59, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 159629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).