2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile

C22H20BrN3O2 — CID 139467428

IUPAC2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile
SMILESCc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1Cc1ccccc1C#N
InChIInChI=1S/C22H20BrN3O2/c1-14-10-20(22(28)16(3)26-13-19(23)8-9-21(26)27)15(2)25(14)12-18-7-5-4-6-17(18)11-24/h4-10,13,16H,12H2,1-3H3
InChIKeyLGRDJLVFAHDDCS-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.39
Rot. Bonds5

About 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile

2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile (PubChem CID 139467428) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile
PubChem CID139467428
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile
SMILESCc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1Cc1ccccc1C#N
InChIInChI=1S/C22H20BrN3O2/c1-14-10-20(22(28)16(3)26-13-19(23)8-9-21(26)27)15(2)25(14)12-18-7-5-4-6-17(18)11-24/h4-10,13,16H,12H2,1-3H3
InChIKeyLGRDJLVFAHDDCS-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile (CID 139467428) is 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile is Cc1cc(C(=O)C(C)n2cc(Br)ccc2=O)c(C)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile?
The InChIKey is LGRDJLVFAHDDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-14-10-20(22(28)16(3)26-13-19(23)8-9-21(26)27)15(2)25(14)12-18-7-5-4-6-17(18)11-24/h4-10,13,16H,12H2,1-3H3.
What are the key properties of 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile?
2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile has a molecular weight of 438.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-bromo-2-oxo-1-pyridinyl)propanoyl]-2,5-dimethylpyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139467428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).