Afimetoran - Moligand™, ≥98% , CAS No.2171019-55-7

CAS: 2171019-55-7 Cat. No.: A651572 Formule: C₂₆H₃₂N₆O Poids moléculaire: 444.57

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-PIPERIDINEACETAMIDE, 4-(2-(7,8-DIMETHYL(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)-3-(1-METHYLETHYL)-1H-INDOL-5-YL)- | MS-28017 | 1-Piperidineacetamide, 4-(2-(7,8-dimethyl(1,2,4)triazolo(1,5-a)pyridin-6-yl)-3- (1-methylethyl)-1H-indol-5-yl)- | 2-(4-(2-(7,8-dime

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

1-PIPERIDINEACETAMIDE, 4-(2-(7,8-DIMETHYL(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)-3-(1-METHYLETHYL)-1H-INDOL-5-YL)- | MS-28017 | 1-Piperidineacetamide, 4-(2-(7,8-dimethyl(1,2,4)triazolo(1,5-a)pyridin-6-yl)-3- (1-methylethyl)-1H-indol-5-yl)- | 2-(4-(2-(7,8-dime

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)C
• IUPAC Name: 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
• InChIKey: SNFVHLQYHFQOEP-UHFFFAOYSA-N
• INCHI: 1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)
• Isomères SMILES: CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)C
• Poids moléculaire: 444.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acid amides 3-alkylindoles Triazolopyridines Methylpyridines Aralkylamines Substituted pyrroles Benzenoids Triazoles Heteroaromatic compounds Trialkylamines Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Alpha-amino acid amide - 3-alkylindole - Alpha-amino acid or derivatives - Triazolopyridine - Indole or derivatives - Indole - Methylpyridine - Aralkylamine - Benzenoid - Substituted pyrrole - Pyridine - Heteroaromatic compound - 1,2,4-triazole - Pyrrole - Azole - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (224.94 mM; ultrasonic and adjust pH to 2 with HCl)
• Poids moléculaire: 444.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 444.264 Da
• Monoisotopic Mass: 444.264 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 694.000
• 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