methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C34H30BBrF2N4O6 — CID 159266760

IUPACmethyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(C#N)cc2)OC1(C)C.COC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.COC(=O)c1cc(Br)ncc1F
InChIInChI=1S/C14H9FN2O2.C13H16BNO2.C7H5BrFNO2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-12-7(11)4-2-6(8)10-3-5(4)9/h2-6,8H,1H3;5-8H,1-4H3;2-3H,1H3
InChIKeyKXEZKIZJGWYZRK-UHFFFAOYSA-N
MW719.35 g/mol
LogP6.17
Rot. Bonds4

About methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 159266760) has the molecular formula C34H30BBrF2N4O6 and a molecular weight of 719.35 g/mol. Its IUPAC name is methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Namemethyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID159266760
Molecular FormulaC34H30BBrF2N4O6
Molecular Weight719.35 g/mol
Exact Mass718.14
IUPAC Namemethyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(C#N)cc2)OC1(C)C.COC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.COC(=O)c1cc(Br)ncc1F
InChIInChI=1S/C14H9FN2O2.C13H16BNO2.C7H5BrFNO2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-12-7(11)4-2-6(8)10-3-5(4)9/h2-6,8H,1H3;5-8H,1-4H3;2-3H,1H3
InChIKeyKXEZKIZJGWYZRK-UHFFFAOYSA-N
XLogP6.17
TPSA144.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

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Related Compounds

Methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 162105592
2-Bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167600332
Ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate
CID 91449936
1-(Bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91474119
2-Bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 157272981
Ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157412662
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate
CID 157675468
N-ethyl-N-[[5-(4-methoxycarbonyl-2-pyridinyl)-3-pyridinyl]methyl]-methylboronamidic acid;methyl 2-bromopyridine-4-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
CID 157731660
(3-Fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate
CID 158332945
2-(4-Cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate
CID 158570371
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
CID 159195233
2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 4-bromo-3-nitrobenzoate;methyl 4-(2-fluoro-4-pyridinyl)-3-nitrobenzoate
CID 160046654

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 159266760) is methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C.COC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.COC(=O)c1cc(Br)ncc1F.
What is the InChIKey of methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is KXEZKIZJGWYZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2.C13H16BNO2.C7H5BrFNO2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-12-7(11)4-2-6(8)10-3-5(4)9/h2-6,8H,1H3;5-8H,1-4H3;2-3H,1H3.
What are the key properties of methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 719.35 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 159266760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).