3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C20H12BrFN2O — CID 55718669

IUPAC3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(F)cc(Br)c1
InChIInChI=1S/C20H12BrFN2O/c21-16-11-15(12-17(22)13-16)20(25)24-19-6-3-4-14(10-19)7-8-18-5-1-2-9-23-18/h1-6,9-13H,(H,24,25)
InChIKeyMXEHGSMGMHNNBB-UHFFFAOYSA-N
MW395.23 g/mol
LogP4.64
Rot. Bonds2

About 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 55718669) has the molecular formula C20H12BrFN2O and a molecular weight of 395.23 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID55718669
Molecular FormulaC20H12BrFN2O
Molecular Weight395.23 g/mol
Exact Mass394.01
IUPAC Name3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(F)cc(Br)c1
InChIInChI=1S/C20H12BrFN2O/c21-16-11-15(12-17(22)13-16)20(25)24-19-6-3-4-14(10-19)7-8-18-5-1-2-9-23-18/h1-6,9-13H,(H,24,25)
InChIKeyMXEHGSMGMHNNBB-UHFFFAOYSA-N
XLogP4.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957732
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 55718669) is 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is MXEHGSMGMHNNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN2O/c21-16-11-15(12-17(22)13-16)20(25)24-19-6-3-4-14(10-19)7-8-18-5-1-2-9-23-18/h1-6,9-13H,(H,24,25).
What are the key properties of 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 395.23 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 55718669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).