6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate

C40H46BBrN6O8 — CID 160576035

IUPAC6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(C#N)cn2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1ccc(Br)nc1
InChIInChI=1S/C17H26BNO5.C17H17N3O3.C6H3BrN2/c1-15(2,14(20)21-7)11-22-13-9-8-12(10-19-13)18-23-16(3,4)17(5,6)24-18;1-17(2,16(21)22-3)11-23-15-7-5-13(10-20-15)14-6-4-12(8-18)9-19-14;7-6-2-1-5(3-8)4-9-6/h8-10H,11H2,1-7H3;4-7,9-10H,11H2,1-3H3;1-2,4H
InChIKeyRBDWTZORUUMCJU-UHFFFAOYSA-N
MW829.56 g/mol
LogP6.27
Rot. Bonds10

About 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate

6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate (PubChem CID 160576035) has the molecular formula C40H46BBrN6O8 and a molecular weight of 829.56 g/mol. Its IUPAC name is 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate
PubChem CID160576035
Molecular FormulaC40H46BBrN6O8
Molecular Weight829.56 g/mol
Exact Mass828.27
IUPAC Name6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(C#N)cn2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1ccc(Br)nc1
InChIInChI=1S/C17H26BNO5.C17H17N3O3.C6H3BrN2/c1-15(2,14(20)21-7)11-22-13-9-8-12(10-19-13)18-23-16(3,4)17(5,6)24-18;1-17(2,16(21)22-3)11-23-15-7-5-13(10-20-15)14-6-4-12(8-18)9-19-14;7-6-2-1-5(3-8)4-9-6/h8-10H,11H2,1-7H3;4-7,9-10H,11H2,1-3H3;1-2,4H
InChIKeyRBDWTZORUUMCJU-UHFFFAOYSA-N
XLogP6.27
TPSA188.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate with MolForge

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Related Compounds

methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 123491923
tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159357625
methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160517787
2-(2-methoxy-2-methylpropoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58496303
(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate
CID 159674257
[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
CID 161222298
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
2-(3,3-dimethylbutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155645580
2-[(5-cyano-2-pyridinyl)oxy]-N-(2,2-dimethylpropyl)acetamide;ethane
CID 143422628
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluorobutan-2-yloxy)pyridine
CID 156747049
3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-ol
CID 170985302
tert-butyl 3-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]butanoate
CID 140774783

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate (CID 160576035) is 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(C#N)cn2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1ccc(Br)nc1.
What is the InChIKey of 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate?
The InChIKey is RBDWTZORUUMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO5.C17H17N3O3.C6H3BrN2/c1-15(2,14(20)21-7)11-22-13-9-8-12(10-19-13)18-23-16(3,4)17(5,6)24-18;1-17(2,16(21)22-3)11-23-15-7-5-13(10-20-15)14-6-4-12(8-18)9-19-14;7-6-2-1-5(3-8)4-9-6/h8-10H,11H2,1-7H3;4-7,9-10H,11H2,1-3H3;1-2,4H.
What are the key properties of 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate?
6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate has a molecular weight of 829.56 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 160576035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).