ChemSpider 2D Image | (3aR,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide | C18H22N8O2S

(3aR,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

  • Molecular FormulaC18H22N8O2S
  • Average mass414.485 Da
  • Monoisotopic mass414.158630 Da
  • ChemSpider ID114935320

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3aR,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrol-2(1H)-carboxamid [German] [ACD/IUPAC Name]
(3aR,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide [ACD/IUPAC Name]
(3aR,6aS)-N-(3-Méthoxy-1,2,4-thiadiazol-5-yl)-5-[méthyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide [French] [ACD/IUPAC Name]
Cyclopenta[c]pyrrole-2(1H)-carboxamide, hexahydro-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, (3aR,6aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 25.00
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 28.79
ACD/KOC (pH 7.4): 363.86
Polar Surface Area: 140 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 91.9±3.0 dyne/cm
Molar Volume: 274.9±3.0 cm3

Click to predict properties on the Chemicalize site


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