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

CAS: 2171019-55-7 Cat. No.: A651572 分子式: C₂₆H₃₂N₆O 分子量: 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

同義語

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

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

純度

≥98%

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)C

分子量

444.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (224.94 mM; ultrasonic and adjust pH to 2 with HCl)
• 分子量: 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