Rimegepant sulfate - ≥99% , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.1374024-48-2, Calcitonin gene-related peptide type 1 receptor antagonist

CAS: 1374024-48-2 Cat. No.: R671275 Molecular Weight: 1221.20 EC Number: 822-372-0 PubChem CID: 71586738

GRADE & PURITY ≥99%

Synonyms

Rimegepant sulfate | Nurtec odt (TN) | DTXSID60160174 | D10663 | UNII-1383NM3Q0H | DTXCID9082665 | 1-Piperidinecarboxylic acid, 4-(2,3-dihydro-2-oxo-1H-imidazo(4,5-b)pyridin-1-yl)-, (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohept

Storage

Room temperature

Specifications

Synonyms

Rimegepant sulfate | Nurtec odt (TN) | DTXSID60160174 | D10663 | UNII-1383NM3Q0H | DTXCID9082665 | 1-Piperidinecarboxylic acid, 4-(2, 3-dihydro-2-oxo-1H-imidazo(4, 5-b)pyridin-1-yl)-, (5S, 6S, 9R)-5-amino-6-(2, 3-difluorophenyl)-6, 7, 8, 9-tetrahydro-5H-cyclohept

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Calcitonin gene-related peptide type 1 receptor antagonist

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O
• IUPAC Name: [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate;sulfuric acid;trihydrate
• InChIKey: SOGUOEZRYKUOHR-CQZKMDJHSA-N
• INCHI: 1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18
• Isomeric SMILES: C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O
• PubChem CID: 71586738
• Molecular Weight: 1221.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Piperidinecarboxylic acids Aralkylamines Fluorobenzenes Pyridines and derivatives Organic sulfuric acids Aryl fluorides N-substituted imidazoles Carbamate esters Heteroaromatic compounds Ureas Tertiary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides
• Molecular Framework: Not available
• Substituents: Imidazopyridine - Piperidinecarboxylic acid - Fluorobenzene - Halobenzene - Aralkylamine - Sulfuric acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Pyridine - Piperidine - Azole - Heteroaromatic compound - Imidazole - Carbamic acid ester - Organic sulfuric acid or derivatives - Urea - Tertiary amine - Azacycle - Amine - Organohalogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. 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