6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C11H13BrClFN2O2 — CID 90134288

IUPAC6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Cl
InChIInChI=1S/C11H13BrClFN2O2/c1-11(2,18)8(14)5-16-10(17)6-4-15-9(12)3-7(6)13/h3-4,8,18H,5H2,1-2H3,(H,16,17)
InChIKeyLUNFNDILGRBFCA-UHFFFAOYSA-N
MW339.59 g/mol
LogP2.34
Rot. Bonds4

About 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 90134288) has the molecular formula C11H13BrClFN2O2 and a molecular weight of 339.59 g/mol. Its IUPAC name is 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID90134288
Molecular FormulaC11H13BrClFN2O2
Molecular Weight339.59 g/mol
Exact Mass337.98
IUPAC Name6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Cl
InChIInChI=1S/C11H13BrClFN2O2/c1-11(2,18)8(14)5-16-10(17)6-4-15-9(12)3-7(6)13/h3-4,8,18H,5H2,1-2H3,(H,16,17)
InChIKeyLUNFNDILGRBFCA-UHFFFAOYSA-N
XLogP2.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 90134288) is 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Cl.
What is the InChIKey of 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is LUNFNDILGRBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFN2O2/c1-11(2,18)8(14)5-16-10(17)6-4-15-9(12)3-7(6)13/h3-4,8,18H,5H2,1-2H3,(H,16,17).
What are the key properties of 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 339.59 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 90134288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).