PF-04880594 , CAS No.1111636-35-1

CAS: 1111636-35-1 Cat. No.: P1330192 Molecular Weight: 394.38 EC Number: 110-154-1 PubChem CID: 53356806

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Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CNC2=NC=C(C=C21)C3=NN(C=C3C4=NC(=NC=C4)NCCC#N)CC(F)F
• IUPAC Name: 3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
• InChIKey: HFYMVDKBZONUOJ-UHFFFAOYSA-N
• INCHI: 1S/C19H16F2N8/c20-16(21)11-29-10-14(15-3-7-25-19(27-15)24-5-1-4-22)17(28-29)13-8-12-2-6-23-18(12)26-9-13/h2-3,6-10,16H,1,5,11H2,(H,23,26)(H,24,25,27)
• Isomeric SMILES: C1=CNC2=NC=C(C=C21)C3=NN(C=C3C4=NC(=NC=C4)NCCC#N)CC(F)F
• PubChem CID: 53356806
• Molecular Weight: 394.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Pyrrolopyridines Aminopyrimidines and derivatives Pyrroles Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-pyrazolylpyridine - Pyrrolopyridine - Aminopyrimidine - Pyrimidine - Azole - Pyrazole - Pyrrole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Cyanide - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 394.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 394.147 Da
• Monoisotopic Mass: 394.147 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 584.000
• 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