4-Pyridinecarboxylic acid, 2-(4-((2-((2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl)-2-oxoethyl)amino)-4-methyl-1-piperidinyl)-

Base Information

• Chemical Name: 4-Pyridinecarboxylic acid, 2-(4-((2-((2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl)-2-oxoethyl)amino)-4-methyl-1-piperidinyl)-
• CAS No.: 676559-83-4
• Molecular Formula: C21H25N5O3
• Molecular Weight: 395.45500
• UNII: L094VD806K
• ChEMBL ID: CHEMBL386369
• DSSTox Substance ID: DTXSID20217971
• Nikkaji Number: J2.413.567E
• Pharos Ligand ID: CL3X6NB2MVN3
• Wikidata: Q27282544
• Mol file: 676559-83-4.mol

Synonyms:2-(4-((2-(2-cyano-5-ethynyl-1-pyrrolidinyl)-2-oxoethyl)amino)-4-methyl-1-piperidinyl)-4-pyridinecarboxylic acid;ABT 279;ABT-279;ABT279

Chemical Property of 4-Pyridinecarboxylic acid, 2-(4-((2-((2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl)-2-oxoethyl)amino)-4-methyl-1-piperidinyl)-

Chemical Property:

• PSA: 109.56000
• Density: 1.32
• LogP: 1.63848
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 395.19573968
• Heavy Atom Count: 29
• Complexity: 727

Purity/Quality:

99% ^*data from raw suppliers

ABT-279 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3C(CCC3C#N)C#C
• Isomeric SMILES: CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3[C@H](CC[C@H]3C#N)C#C