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Search term: QFMAXTIVGRIBEI-QHCPKHFHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-{3-[3-{[2-(4-Fluoro-1-piperidinyl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(1-piperidinyl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethanone | C30H41F4N5O3S

1-{3-[3-{[2-(4-Fluoro-1-piperidinyl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(1-piperidinyl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethanone

  • Molecular FormulaC30H41F4N5O3S
  • Average mass627.737 Da
  • Monoisotopic mass627.286621 Da
  • ChemSpider ID24676331

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{3-[3-{[2-(4-Fluor-1-piperidinyl)ethyl]sulfanyl}-4-(trifluormethyl)phenyl]-1-[(2S)-2-hydroxy-3-(1-piperidinyl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethanon [German] [ACD/IUPAC Name]
1-{3-[3-{[2-(4-Fluoro-1-piperidinyl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(1-piperidinyl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethanone [ACD/IUPAC Name]
1-{3-[3-{[2-(4-Fluoro-1-pipéridinyl)éthyl]sulfanyl}-4-(trifluorométhyl)phényl]-1-[(2S)-2-hydroxy-3-(1-pipéridinyl)propyl]-1,4,6,7-tétrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[3-[[2-(4-fluoro-1-piperidinyl)ethyl]thio]-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-1-[(2S)-2-hydroxy-3-(1-piperidinyl)propyl]-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy- [ACD/Index Name]
(S)-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(2-hydroxy-3-(piperidin-1-yl)propyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-2-hydroxyethanone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 777.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 423.9±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 157.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.54
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 14.40
ACD/KOC (pH 7.4): 88.76
Polar Surface Area: 110 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 443.2±7.0 cm3

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