Denagliptin - ≥95% , CAS No.483369-58-0

CAS: 483369-58-0 Cat. No.: D1023902 分子式: C₂₀H₁₈F₃N₃O 分子量: 373.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1[C@@H](CN([C@@H]1C#N)C(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F
• IUPAC Name: (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
• InChIKey: URRAHSMDPCMOTH-LNLFQRSKSA-N
• INCHI: 1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1
• 分子量: 373.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alpha amino acid amides N-acylpyrrolidines Fluorobenzenes Aralkylamines Aryl fluorides Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Primary aliphatic amine - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Alkyl halide - Organonitrogen compound - Carbonyl group - Organic oxide - Cyanide - Organooxygen compound - Alkyl fluoride - Organic oxygen compound - Amine - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

化学的性質と物理的性質

• 分子量: 373.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 373.14 Da
• Monoisotopic Mass: 373.14 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 542.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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