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CAS No. : | 1260885-46-8 | MDL No. : | MFCD13195350 |
Formula : | C11H9F3N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SEAQKGQEMIANCA-UHFFFAOYSA-N |
M.W : | 258.20 g/mol | Pubchem ID : | 71464025 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.28 |
TPSA : | 43.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 2.66 |
Log Po/w (XLOGP3) : | 3.23 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 2.14 |
Consensus Log Po/w : | 2.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.58 |
Solubility : | 0.0676 mg/ml ; 0.000262 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.82 |
Solubility : | 0.0392 mg/ml ; 0.000152 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.46 |
Solubility : | 0.0901 mg/ml ; 0.000349 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 8: hydrogenchloride / 1,4-dioxane / 2 h / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 8: hydrogenchloride / 1,4-dioxane / 3 h / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
453 mg | With diisobutylaluminium hydride In tetrahydrofuran; hexane at -40 - 20℃; | A13.B Step B: (5-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl)methanol Diisobutylaluminum hydride (1M in hexane) (11 ml_, 11.0 mmol) was added to a solution of ethyl 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (860 mg, 2.99 mmol) in THF (9.0 ml_) at -40 °C. The reaction mixture was allowed to warm to RT overnight. At 0 °C, MeOH (5.0 ml_), followed by water (5.0 ml_) and aq. 1M HCI (5.0 ml_) were added. The mixture was stirred vigorously for 30 min and extracted with ethyl acetate (3 x 15 ml_). The combined organic layers were washed with brine (15 ml_), dried over MgSCL, and concentrated in vacuo to give the title compound (453 mg, 2.0 mmol, 57% yield, 95% purity as a brown oil. UPLC/MS (Method 5): m/z 217 (M+H)+, RT 0.82 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; isopropyl alcohol at 80℃; for 1h; Microwave irradiation; | A13.A Step A: ethyl 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate 6-(Trifluoromethyl)pyridin-2-amine (1.00 g, 6.17 mmol) and ethyl 3-bromo-2-oxopropanoate (1.6 ml_, 12.3 mmol) in IPA (5.8 ml_) and water (5.8 ml_) were heated at 80 °C under microwave irradiation for 1 h. The reaction mixture was concentrated under vacuum. Purification by column (80 g cartridge, 0-5% (0.7 M NH3/MeOH)/DCM) gave the title compound (1.24 g, 4.32 mmol, 67% yield, 90% purity) as a brown oil. UPLC/MS (Method 5): m/z 259 (M+H)+, RT 1.13 min. |
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