2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid

C14H11Br2F2N3O4 — CID 87301876

IUPAC2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid
SMILESO=C(NCCO)c1cc(Br)ncc1F.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/C8H8BrFN2O2.C6H3BrFNO2/c9-7-3-5(6(10)4-12-7)8(14)11-1-2-13;7-5-1-3(6(10)11)4(8)2-9-5/h3-4,13H,1-2H2,(H,11,14);1-2H,(H,10,11)
InChIKeyPOKUYHZBJOGXNL-UHFFFAOYSA-N
MW483.06 g/mol
LogP2.39
Rot. Bonds4

About 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid

2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid (PubChem CID 87301876) has the molecular formula C14H11Br2F2N3O4 and a molecular weight of 483.06 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid
PubChem CID87301876
Molecular FormulaC14H11Br2F2N3O4
Molecular Weight483.06 g/mol
Exact Mass480.91
IUPAC Name2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid
SMILESO=C(NCCO)c1cc(Br)ncc1F.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/C8H8BrFN2O2.C6H3BrFNO2/c9-7-3-5(6(10)4-12-7)8(14)11-1-2-13;7-5-1-3(6(10)11)4(8)2-9-5/h3-4,13H,1-2H2,(H,11,14);1-2H,(H,10,11)
InChIKeyPOKUYHZBJOGXNL-UHFFFAOYSA-N
XLogP2.39
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid (CID 87301876) is 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid is O=C(NCCO)c1cc(Br)ncc1F.O=C(O)c1cc(Br)ncc1F.
What is the InChIKey of 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid?
The InChIKey is POKUYHZBJOGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2O2.C6H3BrFNO2/c9-7-3-5(6(10)4-12-7)8(14)11-1-2-13;7-5-1-3(6(10)11)4(8)2-9-5/h3-4,13H,1-2H2,(H,11,14);1-2H,(H,10,11).
What are the key properties of 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid?
2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid has a molecular weight of 483.06 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 87301876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).