ChemSpider 2D Image | (3R)-1-[(7-Cyano-2-{3'-[(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-1,7-naphthyridin-8-yl)amino]-2,2'-dimethyl-3-biphenylyl}-1,3-benzoxazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid | C41H39N7O4

(3R)-1-[(7-Cyano-2-{3'-[(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-1,7-naphthyridin-8-yl)amino]-2,2'-dimethyl-3-biphenylyl}-1,3-benzoxazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC41H39N7O4
  • Average mass693.793 Da
  • Monoisotopic mass693.306335 Da
  • ChemSpider ID114934734

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-1-[(7-Cyan-2-{3'-[(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-1,7-naphthyridin-8-yl)amino]-2,2'-dimethyl-3-biphenylyl}-1,3-benzoxazol-5-yl)methyl]-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3R)-1-[(7-Cyano-2-{3'-[(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}-1,7-naphthyridin-8-yl)amino]-2,2'-dimethyl-3-biphenylyl}-1,3-benzoxazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[[7-cyano-2-[3'-[[3-[[(3R)-3-hydroxy-1-pyrrolidinyl]methyl]-1,7-naphthyridin-8-yl]amino]-2,2'-dimethyl[1,1'-biphenyl]-3-yl]-5-benzoxazolyl]methyl]-, (3R)- [ACD/Index Name]
Acide (3R)-1-[(7-cyano-2-{3'-[(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]méthyl}-1,7-naphtyridin-8-yl)amino]-2,2'-diméthyl-3-biphénylyl}-1,3-benzoxazol-5-yl)méthyl]-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
2230911-59-6 [RN]
2378608-10-5 [RN]
INCB086550
MFCD34549780
T8B91S15VF

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

Density: 1.4±0.1 g/cm3
Boiling Point: 859.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 473.8±34.3 °C
Index of Refraction: 1.745
Molar Refractivity: 197.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 4.06
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 20.12
Polar Surface Area: 152 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 486.3±5.0 cm3

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