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CAS No. : | 1211580-84-5 | MDL No. : | MFCD13185433 |
Formula : | C7H3BrF3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PQVPMPDGEIKZRG-UHFFFAOYSA-N |
M.W : | 270.00 | Pubchem ID : | 56923646 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.9 |
TPSA : | 50.19 Ų |
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) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | 2.29 |
Log Po/w (WLOGP) : | 3.71 |
Log Po/w (MLOGP) : | 0.71 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 2.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.14 |
Solubility : | 0.195 mg/ml ; 0.000721 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.98 |
Solubility : | 0.282 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.197 mg/ml ; 0.000728 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
57% | With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 25℃; for 12h; | 178.3 Step 3: 5-Bromo-N-(3-(2-methoxypyridin-4-yl)-1H-indazol-5-yl)-3- (trifluoromethyl)picolinamide To a solution of 5-bromo-3-(trifluoromethyl)picolinic acid (260 mg, 962.95 umol) in pyridine (10 mL) was added EDCI (276.90 mg, 1.44 mmol) and (2-methoxypyridin-4- yl)boronic acid (347.04 mg, 1.44 mmol) and the mixture was stirred at 25 °C for 12 hrs. The mixture was concentrated and purified by flash silica gel chromatography (ISCO; 4 g SepaFlash column) using a 0-20% EtOAc/petroleum ether gradient eluent to afford the title compound (270 mg, 57%) as a yellow solid which was used without further purification. MS- ESI (m/z) calcd for C20H14BrF3N5O2 [M+H]+: 492.0/494.0. Found 492.0/494.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / 12 h / 25 °C 2: zinc; 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium(0) / N,N-dimethyl acetamide / 2 h / 120 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
187 mg | With water; sodium hydroxide In tetrahydrofuran at 25℃; for 2h; | 178.2 Step 2: 5-Bromo-3-(trifluoromethyl)picolinic acid To a solution of methyl 5-bromo-3-(trifluoromethyl)picolinate (200 mg, 699.19 umol) in THF (8 mL) and H2O (4 mL) was added NaOH (55.94 mg, 1.40 mmol) and the mixture was stirred at 25 °C for 2 hrs. The reaction mixture was diluted with 1M HCl to pH = 4. The aqueous layers were extracted with EtOAc (15 mL × 3). The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to afford the title compound (187 mg) as a white solid which was used without purification. MS-ESI (m/z) calcd for C7H4BrF3NO2 [M+H]+: 269.9/271.9. Found 269.9/271.9. |
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