ChemSpider 2D Image | T-98475 | C37H37F2N3O4S

T-98475

  • Molecular FormulaC37H37F2N3O4S
  • Average mass657.769 Da
  • Monoisotopic mass657.247253 Da
  • ChemSpider ID8050527

More details:






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

192887-28-8 [RN]
3-{[Benzyl(méthyl)amino]méthyl}-7-(2,6-difluorobenzyl)-2-[4-(isobutyrylamino)phényl]-4-oxo-4,7-dihydrothiéno[2,3-b]pyridine-5-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 3-{[benzyl(methyl)amino]methyl}-7-(2,6-difluorobenzyl)-2-[4-(isobutyrylamino)phenyl]-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate [ACD/IUPAC Name]
Isopropyl-3-{[benzyl(methyl)amino]methyl}-7-(2,6-difluorbenzyl)-2-[4-(isobutyrylamino)phenyl]-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
propan-2-yl 3-{[benzyl(methyl)amino]methyl}-7-(2,6-difluorobenzyl)-2-{4-[(2-methylpropanoyl)amino]phenyl}-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
T-98475
Thieno[2,3-b]pyridine-5-carboxylic acid, 7-[(2,6-difluorophenyl)methyl]-4,7-dihydro-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl(phenylmethyl)amino]methyl]-4-oxo-, 1-methylethyl ester [ACD/Index Name]
[199119-18-1]
199119-18-1 [RN]
3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-benzyl)-2-(4-isobutyrylamino-phenyl)-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid isopropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F1KLT23O3A [DBID]
UNII:F1KLT23O3A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1270
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1270
      no pictogram Axon Medchem 1270
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1270
      Warning Axon Medchem 1270
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2519
      GnRH receptor antagonist Tocris Bioscience 2519
      Gonadotrophin-Releasing Hormone Receptors Tocris Bioscience 2519
      Peptide Receptors Tocris Bioscience 2519
      Potent, orally active and non-peptide gonadotropin-releasing hormone (GnRH, LHRH) receptor antagonist (IC50 values are 0.2, 4.0 and 60 nM for human, monkey and rat GnRH receptors respectively). Inhibi ts LH release in vitro (IC50 = 100 nM) and reduces plasma LH concentration in castrated male cynomolgus monkeys. Tocris Bioscience 2519
      Potent, orally active and non-peptide gonadotropin-releasing hormone (GnRH, LHRH) receptor antagonist (IC50 values are 0.2, 4.0 and 60 nM for human, monkey and rat GnRH receptors respectively). Inhibits LH release in vitro (IC50 = 100 nM) and reduces plasma LH concentration in castrated male cynomolgus monkeys. Tocris Bioscience 2519

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

Density: 1.3±0.1 g/cm3
Boiling Point: 790.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 432.1±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 179.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 925.82
ACD/KOC (pH 5.5): 1736.75
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 20866.24
ACD/KOC (pH 7.4): 39143.23
Polar Surface Area: 107 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 511.3±3.0 cm3

Click to predict properties on the Chemicalize site






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