6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide

C17H12BrFN2O2S — CID 11223504

IUPAC6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(Br)cc(-c2cccs2)c1O
InChIInChI=1S/C17H12BrFN2O2S/c18-14-8-12(13-2-1-7-24-13)16(22)15(21-14)17(23)20-9-10-3-5-11(19)6-4-10/h1-8,22H,9H2,(H,20,23)
InChIKeyCQNCXOZGRBVGFF-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.35
Rot. Bonds4

About 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide

6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide (PubChem CID 11223504) has the molecular formula C17H12BrFN2O2S and a molecular weight of 407.26 g/mol. Its IUPAC name is 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide
PubChem CID11223504
Molecular FormulaC17H12BrFN2O2S
Molecular Weight407.26 g/mol
Exact Mass405.98
IUPAC Name6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(Br)cc(-c2cccs2)c1O
InChIInChI=1S/C17H12BrFN2O2S/c18-14-8-12(13-2-1-7-24-13)16(22)15(21-14)17(23)20-9-10-3-5-11(19)6-4-10/h1-8,22H,9H2,(H,20,23)
InChIKeyCQNCXOZGRBVGFF-UHFFFAOYSA-N
XLogP4.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide (CID 11223504) is 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(Br)cc(-c2cccs2)c1O.
What is the InChIKey of 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide?
The InChIKey is CQNCXOZGRBVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O2S/c18-14-8-12(13-2-1-7-24-13)16(22)15(21-14)17(23)20-9-10-3-5-11(19)6-4-10/h1-8,22H,9H2,(H,20,23).
What are the key properties of 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide?
6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide has a molecular weight of 407.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 11223504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).