MK-0731 - ≥99% , CAS No.845256-65-7

CAS: 845256-65-7 Cat. No.: M1353086 PubChem CID: 11655511

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
• IUPAC Name: (5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
• INCHI: 1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
• Isomeric SMILES: CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
• Alternate CAS: 845256-65-7
• PubChem CID: 11655511
• MeSH Entry Terms: 4-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide;MK 0731;MK-0731;MK731 cpd

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Pyrroline carboxylic acids and derivatives Fluorobenzenes Piperidines Aryl fluorides Pyrroles Ureas Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Pyrroline carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Pyrrole - Carbonic acid derivative - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Primary alcohol - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN 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: 459.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 459.213 Da
• Monoisotopic Mass: 459.213 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 732.000
• 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