INCB-047775 - ≥97% , CAS No.1430056-54-4

CAS: 1430056-54-4 Cat. No.: I174181 Molecular Weight: 389.434 PubChem CID: 89499684

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C(=C(C=N1)C#N)C2=CC3=C(C=C2)C(=O)N(C3)C(CC4=CC(=CC=C4)F)CN
• IUPAC Name: 5-[2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carbonitrile
• InChIKey: QXRHOURHCGFDIM-IBGZPJMESA-N
• INCHI: 1S/C22H20FN5O/c1-27-21(17(10-24)12-26-27)15-5-6-20-16(9-15)13-28(22(20)29)19(11-25)8-14-3-2-4-18(23)7-14/h2-7,9,12,19H,8,11,13,25H2,1H3/t19-/m0/s1
• Isomeric SMILES: CN1C(=C(C=N1)C#N)C2=CC3=C(C=C2)C(=O)N(C3)[C@@H](CC4=CC(=CC=C4)F)CN
• PubChem CID: 89499684
• Molecular Weight: 389.434

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Amphetamines and derivatives Isoindoles Aralkylamines Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Amino acids and derivatives Lactams Nitriles Azacyclic compounds Organofluorides Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Amphetamine or derivatives - Isoindolone - Isoindole - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrazole - Amino acid or derivatives - Carboxamide group - Lactam - Carbonitrile - Nitrile - Carboxylic acid derivative - Azacycle - Organofluoride - Organooxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Primary aliphatic amine - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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

Chemical and Physical Properties

• Molecular Weight: 389.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 389.165 Da
• Monoisotopic Mass: 389.165 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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