2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide

C13H7BrF2N2O3 — CID 103752062

IUPAC2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccnc(Br)c1
InChIInChI=1S/C13H7BrF2N2O3/c14-11-5-7(3-4-17-11)12(19)18-8-1-2-9-10(6-8)21-13(15,16)20-9/h1-6H,(H,18,19)
InChIKeyHQNLMPQQBQZSSR-UHFFFAOYSA-N
MW357.11 g/mol
LogP3.42
Rot. Bonds2

About 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide

2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide (PubChem CID 103752062) has the molecular formula C13H7BrF2N2O3 and a molecular weight of 357.11 g/mol. Its IUPAC name is 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
PubChem CID103752062
Molecular FormulaC13H7BrF2N2O3
Molecular Weight357.11 g/mol
Exact Mass355.96
IUPAC Name2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccnc(Br)c1
InChIInChI=1S/C13H7BrF2N2O3/c14-11-5-7(3-4-17-11)12(19)18-8-1-2-9-10(6-8)21-13(15,16)20-9/h1-6H,(H,18,19)
InChIKeyHQNLMPQQBQZSSR-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
CID 103751947
3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 107517736
4-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 18204016
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 47177474
2-bromo-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
CID 103755165
2-bromo-N-[4-(carbamoylamino)phenyl]pyridine-4-carboxamide
CID 103752137
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 60776316
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide (CID 103752062) is 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide?
The InChIKey is HQNLMPQQBQZSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O3/c14-11-5-7(3-4-17-11)12(19)18-8-1-2-9-10(6-8)21-13(15,16)20-9/h1-6H,(H,18,19).
What are the key properties of 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide?
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide has a molecular weight of 357.11 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 103752062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).