(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide

C19H17BrN4O2 — CID 165416437

IUPAC(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIInChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1
InChIKeyGFCSVBQGHZQNKJ-HNNXBMFYSA-N
MW413.28 g/mol
LogP2.89
Rot. Bonds4

About (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165416437) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165416437
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIInChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1
InChIKeyGFCSVBQGHZQNKJ-HNNXBMFYSA-N
XLogP2.89
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-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 (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide (CID 165416437) is (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide is N#Cc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1.
What is the InChIKey of (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GFCSVBQGHZQNKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 413.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-cyanophenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165416437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).