1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide

C21H20BrN5O2 — CID 55847742

IUPAC1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)C2CCN(c3cccc(Br)c3)C2=O)ccn1
InChIInChI=1S/C21H20BrN5O2/c1-14-23-8-10-26(14)19-11-15(5-7-24-19)13-25-20(28)18-6-9-27(21(18)29)17-4-2-3-16(22)12-17/h2-5,7-8,10-12,18H,6,9,13H2,1H3,(H,25,28)
InChIKeyOBVAPNXDKVSNGT-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 55847742) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID55847742
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)C2CCN(c3cccc(Br)c3)C2=O)ccn1
InChIInChI=1S/C21H20BrN5O2/c1-14-23-8-10-26(14)19-11-15(5-7-24-19)13-25-20(28)18-6-9-27(21(18)29)17-4-2-3-16(22)12-17/h2-5,7-8,10-12,18H,6,9,13H2,1H3,(H,25,28)
InChIKeyOBVAPNXDKVSNGT-UHFFFAOYSA-N
XLogP3.01
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide (CID 55847742) is 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide is Cc1nccn1-c1cc(CNC(=O)C2CCN(c3cccc(Br)c3)C2=O)ccn1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is OBVAPNXDKVSNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-14-23-8-10-26(14)19-11-15(5-7-24-19)13-25-20(28)18-6-9-27(21(18)29)17-4-2-3-16(22)12-17/h2-5,7-8,10-12,18H,6,9,13H2,1H3,(H,25,28).
What are the key properties of 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 454.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55847742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).