ChemSpider 2D Image | Rimegepant | C28H28F2N6O3

Rimegepant

  • Molecular FormulaC28H28F2N6O3
  • Average mass534.557 Da
  • Monoisotopic mass534.219116 Da
  • ChemSpider ID27289072

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxylate [ACD/IUPAC Name]
(5S,6S,9R)-5-Amino-6-(2,3-difluorphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
1289023-67-1 [RN]
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-cyclohepta[b]pyridin-9-yl ester [ACD/Index Name]
4-(2-Oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)-1-pipéridinecarboxylate de (5S,6S,9R)-5-amino-6-(2,3-difluorophényl)-6,7,8,9-tétrahydro-5H-cyclohepta[b]pyridin-9-yle [French] [ACD/IUPAC Name]
BMS 927711
BMS-927711
Rimegepant [INN] [USAN] [Wiki]
Rimegepant [Spanish] [INN]
Rimégépant [French] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9751 [DBID]
997WVV895X [DBID]
UNII:997WVV895X [DBID]
UNII-997WVV895X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      BMS-927711 is a highly potent, oral calcitonin gene-related peptide (CGRP) receptor antagonist with a Ki value of 0.027 nM. MedChem Express
      BMS-927711 is a highly potent, oral calcitonin gene-related peptide (CGRP) receptor antagonist with a Ki value of 0.027 nM.; IC50 value: 0.027 nM (Ki) [1]; Target: CGRP receptor; Calcitonin gene-related peptide (CGRP) is closely involved in the cascade of molecular events leading to migraine painful crisis. MedChem Express HY-15498
      BMS-927711 is a highly potent, oral calcitonin gene-related peptide (CGRP) receptor antagonist with a Ki value of 0.027 nM.;IC50 value: 0.027 nM (Ki) [1];Target: CGRP receptorCalcitonin gene-related peptide (CGRP) is closely involved in the cascade of molecular events leading to migraine painful crisis. New CGRP-R antagonist, such as BMS-927711, is in the pipeline and its developments will outline the future of this drug class. BMS-927711 has good oral bioavailability in rat and cynomolgus monkey, attractive overall preclinical properties, and shows dose-dependent activity in a primate model of CGRP-induced facial blood flow. BMS-927711 is presently in phase II clinical trials. MedChem Express HY-15498
      CGRP Receptor MedChem Express HY-15498
      GPCR/G protein MedChem Express HY-15498
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-15498

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 7.08
ACD/KOC (pH 7.4): 85.79
Polar Surface Area: 114 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 367.6±5.0 cm3

Click to predict properties on the Chemicalize site


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