Found 15 results

Search term: MF = 'C_{29}H_{33}F_{3}N_{6}O_{4}S'
ChemSpider 2D Image | (1S,2R,3R,5R)-3-(Hydroxymethyl)-5-{[6-methyl-5-(4-propyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-({(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl}amino)-4-pyrimidinyl]amino}-1,2-cyclopentanediol | C29H33F3N6O4S

(1S,2R,3R,5R)-3-(Hydroxymethyl)-5-{[6-methyl-5-(4-propyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-({(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl}amino)-4-pyrimidinyl]amino}-1,2-cyclopentanediol

  • Molecular FormulaC29H33F3N6O4S
  • Average mass618.670 Da
  • Monoisotopic mass618.223633 Da
  • ChemSpider ID28518269

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3R,5R)-3-(Hydroxymethyl)-5-{[6-methyl-5-(4-propyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-({(1R)-1-[4-(trifluormethoxy)phenyl]ethyl}amino)-4-pyrimidinyl]amino}-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
(1S,2R,3R,5R)-3-(Hydroxymethyl)-5-{[6-methyl-5-(4-propyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-({(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl}amino)-4-pyrimidinyl]amino}-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2R,3R,5R)-3-(Hydroxyméthyl)-5-{[6-méthyl-5-(4-propyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-({(1R)-1-[4-(trifluorométhoxy)phényl]éthyl}amino)-4-pyrimidinyl]amino}-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-(hydroxymethyl)-5-[[6-methyl-5-(4-propylthiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-4-pyrimidinyl]amino]-, (1S,2R,3R,5R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.0±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 159.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 587.34
ACD/KOC (pH 5.5): 2744.94
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1152.79
ACD/KOC (pH 7.4): 5387.58
Polar Surface Area: 174 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 431.4±3.0 cm3

Click to predict properties on the Chemicalize site


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