Jnj-63576253 , CAS No.2110426-27-0

CAS: 2110426-27-0 Cat. No.: J1031850 Fórmula: C₂₃H₂₁F₃N₆O₂S Peso molecular: 502.500

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Tipo de ação

ANTAGONIST

Nomes e identificadores

Sorrisos canónicos

C1CC2(C1)C(=O)N(C(=S)N2C3=CN=C(C=C3)OC4CCNCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F

IUPAC Name

5-[8-oxo-5-(6-piperidin-4-yloxypyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

InChIKey

OUEHJEYKNYQVRC-UHFFFAOYSA-N

INCHI

1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2

Peso molecular

502.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Piperidines Imidazolidinones Heteroaromatic compounds Thioureas Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Alkyl aryl ether - Pyridine - Piperidine - Imidazolidinone - Heteroaromatic compound - Imidazolidine - Thiourea - Azacycle - Organoheterocyclic compound - Secondary amine - Nitrile - Carbonitrile - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 502.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 502.14 Da
• Monoisotopic Mass: 502.14 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 884.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1