Regorafenib metabolite M4 - ≥95% , CAS No.1343498-72-5

CAS: 1343498-72-5 Cat. No.: R1013535 Molecular Weight: 468.79 PubChem CID: 53491672

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
• InChIKey: UJAPQTJRMGFPQS-UHFFFAOYSA-N
• INCHI: 1S/C20H13ClF4N4O3/c21-14-3-1-10(7-13(14)20(23,24)25)28-19(31)29-16-4-2-11(8-15(16)22)32-12-5-6-27-17(9-12)18(26)30/h1-9H,(H2,26,30)(H2,28,29,31)
• Isomeric SMILES: C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl
• PubChem CID: 53491672
• Molecular Weight: 468.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Pyridinecarboxamides Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Ureas Primary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Trifluoromethylbenzene - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Urea - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Molecular Weight: 468.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 468.061 Da
• Monoisotopic Mass: 468.061 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 671.000
• 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