ethyl 3-amino-1-methyl-6-(trifluoromethyl)-1H-pyrrolo(3,2-b)pyridine-2-carboxylate , CAS No.1370587-21-5

CAS: 1370587-21-5 Cat. No.: E946872 Molecular Weight: 287.24 PubChem CID: 66545094

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=C(N1C)C=C(C=N2)C(F)(F)F)N
• IUPAC Name: ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
• InChIKey: DNWQRXKZEHOPSX-UHFFFAOYSA-N
• INCHI: 1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=C(N1C)C=C(C=N2)C(F)(F)F)N
• PubChem CID: 66545094
• Molecular Weight: 287.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Pyridines and derivatives N-methylpyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyrrole-2-carboxylic acid or derivatives - N-methylpyrrole - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 287.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 287.088 Da
• Monoisotopic Mass: 287.088 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 377.000
• 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