2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde

C24H18BBrF2N2O4 — CID 159317400

IUPAC2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(F)cc2)c1.O=Cc1ccnc(Br)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO.C6H6BFO2.C6H4BrNO/c13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;8-6-3-1-5(2-4-6)7(9)10;7-6-3-5(4-9)1-2-8-6/h1-8H;1-4,9-10H;1-4H
InChIKeyLDHURHIIAJOQPA-UHFFFAOYSA-N
MW527.13 g/mol
LogP3.86
Rot. Bonds4

About 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde

2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde (PubChem CID 159317400) has the molecular formula C24H18BBrF2N2O4 and a molecular weight of 527.13 g/mol. Its IUPAC name is 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
PubChem CID159317400
Molecular FormulaC24H18BBrF2N2O4
Molecular Weight527.13 g/mol
Exact Mass526.05
IUPAC Name2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(F)cc2)c1.O=Cc1ccnc(Br)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO.C6H6BFO2.C6H4BrNO/c13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;8-6-3-1-5(2-4-6)7(9)10;7-6-3-5(4-9)1-2-8-6/h1-8H;1-4,9-10H;1-4H
InChIKeyLDHURHIIAJOQPA-UHFFFAOYSA-N
XLogP3.86
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.13
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluorophenyl)-[1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanone
CID 57218525
Benzaldehyde;pyridine;2-(trifluoromethyl)pyridine
CID 87327506
5-Fluoro-2-[6-(fluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde
CID 122462572
5-Bromo-3-fluoro-2-[2-(5-fluoro-3-pyridinyl)ethyl]pyridine-4-carbaldehyde
CID 123740813
Bis[2-(3-fluorophenyl)-4-pyridinyl]methanone
CID 140304413
Bis[2-(2-fluorophenyl)-4-pyridinyl]methanone
CID 140304554
Bis[2-[2-(4-fluorophenyl)ethenyl]-4-pyridinyl]methanone
CID 140304636
Bis[2-[2-(3-fluorophenyl)ethenyl]-4-pyridinyl]methanone
CID 140304671
Bis[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 140304683
Bis[2-[2-(2-fluorophenyl)ethenyl]-4-pyridinyl]methanone
CID 140304830
1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
CID 143621639
4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde
CID 148813137

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde?
The IUPAC name of 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde (CID 159317400) is 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde is O=Cc1ccnc(-c2ccc(F)cc2)c1.O=Cc1ccnc(Br)c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde?
The InChIKey is LDHURHIIAJOQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO.C6H6BFO2.C6H4BrNO/c13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;8-6-3-1-5(2-4-6)7(9)10;7-6-3-5(4-9)1-2-8-6/h1-8H;1-4,9-10H;1-4H.
What are the key properties of 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde?
2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde has a molecular weight of 527.13 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde is sourced from PubChem (CID 159317400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).