6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide

C13H9BrF2N2O — CID 66464932

IUPAC6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1ccc(Br)nc1
InChIInChI=1S/C13H9BrF2N2O/c14-12-4-1-8(6-17-12)13(19)18-7-9-5-10(15)2-3-11(9)16/h1-6H,7H2,(H,18,19)
InChIKeyWTIRGTNXILHQQQ-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.05
Rot. Bonds3

About 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide

6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 66464932) has the molecular formula C13H9BrF2N2O and a molecular weight of 327.13 g/mol. Its IUPAC name is 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID66464932
Molecular FormulaC13H9BrF2N2O
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1ccc(Br)nc1
InChIInChI=1S/C13H9BrF2N2O/c14-12-4-1-8(6-17-12)13(19)18-7-9-5-10(15)2-3-11(9)16/h1-6H,7H2,(H,18,19)
InChIKeyWTIRGTNXILHQQQ-UHFFFAOYSA-N
XLogP3.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide (CID 66464932) is 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1ccc(Br)nc1.
What is the InChIKey of 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is WTIRGTNXILHQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O/c14-12-4-1-8(6-17-12)13(19)18-7-9-5-10(15)2-3-11(9)16/h1-6H,7H2,(H,18,19).
What are the key properties of 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide?
6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 327.13 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 66464932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).