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[ CAS No. 79456-33-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79456-33-0
Chemical Structure| 79456-33-0
Chemical Structure| 79456-33-0
Structure of 79456-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79456-33-0 ]

CAS No. :79456-33-0 MDL No. :MFCD13185329
Formula : C6H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WPGLCXZKCAARBY-UHFFFAOYSA-N
M.W : 196.56 Pubchem ID :18988859
Synonyms :

Calculated chemistry of [ 79456-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.65
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.455 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.675 mg/ml ; 0.00343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.132 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 79456-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79456-33-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 79456-33-0 ]
  • Downstream synthetic route of [ 79456-33-0 ]

[ 79456-33-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 183610-70-0 ]
  • [ 79456-33-0 ]
YieldReaction ConditionsOperation in experiment
88% With N-chloro-succinimide In N,N-dimethyl-formamide at 60℃; for 1 h; Example 9 l-fl-fβf-dichlow-S-ftrifluowmethytyimidazofl^-aJpyridin^-ylJcarbonyl/^-piperidinyl)^- pyrrolidinone (Compound 110)Step A 5-chloro-3-(trifluoromethyl)-2-pyridinamine[0120] To a solution of 3-(trifluoromethyl)-2-pyridinamine (12.2 g, 75 mmol) in N5N- dimethylformamide (100 mL) was added N-chlorosuccinimide (10.5 g, 79 mmol). The mixture was heated to 60 0C and stirred for 1 hour. The reaction was allowed to cool to room temperature, concentrated, and the residue purified with a large silica plug, eluting with dichloromethane to give the title compound (13.0 g; 88percent). LCMS: m/z 197 (M+ 1).
88% With N-chloro-succinimide In N,N-dimethyl-formamide at 60℃; for 1 h; To a solution of 3-(trifluoromethyl)-2-pyridinamine (12.2 g, 75.2 mmol) in N,N-dimethylformamide (100 mL) was added N-chlorosuccinimide (10.55 g, 79.01 mmol). The mixture was heated to 60 °C and stirred for 1 hour. The mixture was allowed to cool to room temperature and was concentrated. The residue purified by passing through a silica plug, eluting with dichloromethane to give the title compound (13 g, 88percent). ES-LCMS m/z: 197, 199 (M+1 ).
Reference: [1] Patent: WO2010/91411, 2010, A1, . Location in patent: Page/Page column 88-89
[2] Patent: WO2011/41713, 2011, A2, . Location in patent: Page/Page column 206
[3] Patent: WO2015/79224, 2015, A1, . Location in patent: Page/Page column 60; 61
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