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CAS No. : | 881677-11-8 | MDL No. : | MFCD11875978 |
Formula : | C16H11FN2O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IXCSYEVJOAWXRH-UHFFFAOYSA-N |
M.W : | 330.33 | Pubchem ID : | 86232932 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 82.08 |
TPSA : | 77.41 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.86 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 2.05 |
Log Po/w (WLOGP) : | 4.24 |
Log Po/w (MLOGP) : | 2.1 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.46 |
Solubility : | 0.114 mg/ml ; 0.000345 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.164 mg/ml ; 0.000496 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.57 |
Solubility : | 0.000889 mg/ml ; 0.00000269 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.98 |
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: |
* 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 |
---|---|---|
90.6% | With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 50℃; for 2 h; | Take 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde 300 g, 4-dimethylaminopyridine 37.5 g, N,N-diisopropylethylamine 300 g, 1L acetonitrile, and add to the reaction flask.300 g of pyridine-3-sulfonyl chloride was dissolved in 1L of acetonitrile, and added dropwise to the above reaction system at 20-30[deg.] C., and the addition was completed in about 1 hour.After the dripping, the system was heated to 40-50°C, and the reaction was continued for 1 hour until the raw material was consumed completely.The system was cooled down to 30° C., and 1.8 L of purified water was added to quench the reaction. The pH was adjusted to 4 to 5 with 0.5 mol/L HCl, and a yellow solid precipitated.To the system, 3.6 L of purified water was added and stirred at 0 to 10C for 1 hour.After suction filtration, the filter cake was washed with 900 ml of acetonitrile: purified water (1:2) and 900 ml of purified water, and dried under reduced pressure at 50° C. to obtain 475 g of a brown powdery solid with a yield of 90.6percent. |
88.7% | With dmap; triethylamine In acetonitrile at 45℃; for 1.5 h; | Example 1 (chlorobenzene solvent) 5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde (0141) Pyridine-3-sulfonic acid (10.7 g, 68.5 mmol) and phosphorus pentachloride (15.7 g, 75.4 mmol) were suspended in chlorobenzene (15 mL) at room temperature. After heating and stirring at an inside temperature of 105±5°C for about 3 hr, the mixture was cooled to room temperature. Toluene (50 mL) and water (30 mL) were added into another kolben, and the mixture was cooled to an inside temperature of 5±5°C. The reaction solution was added dropwise at not more than an inside temperature of 15°C, and the dropping funnel was washed well with a mixed solution of toluene and water (1:1, 20 mL). After cooling to an inside temperature of 5±5°C, 50percent aqueous potassium carbonate solution (39 mL) was added dropwise at not more than an inside temperature of 20°C, and the mixture was adjusted to pH 7.5±0.5. After partitioning at room temperature, the organic layer was washed with 5percent brine (40 mL), and concentrated to about 20 mL under reduced pressure. Toluene (40 mL) was added and the mixture was concentrated again to about 20 mL. An operation of adding acetonitrile (40 mL) and concentrating the mixture to about 20 mL was repeated three times to give an acetonitrile solution of pyridine-3-sulfonylchloride (quantified yield 10.7 g, 87.9percent, total amount 20.3 g, 52.7 w/wpercent acetonitrile solution). (0142) To the acetonitrile solution (total amount) of pyridine-3-sulfonylchloride obtained above were added acetonitrile (45 mL), 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde (10.0 g, 52.9 mmol), N,N-dimethylpyridin-4-amine (0.646 g, 5.29 mmol) and triethylamine (10.4 mL, 74.1 mmol), and the mixture was heated to an inside temperature of 45±5°C. After stirring at an inside temperature of 45±5°C for 1.5 hr, the mixture was cooled to room temperature, and water (30 mL) was added dropwise. The mixture was adjusted to pH 4 - 5 with 0.5M hydrochloric acid (about 20 mL). The seed crystal of the title compound was added and, after confirmation of crystal precipitation, water (60 mL) was added dropwise. After stirring at room temperature for 30 min and at 5±5°C for 1 hr, the precipitated crystals were collected by filtration. The crystals were washed twice with a mixed solution of acetonitrile and water (1:2, 30 mL) cooled to 5±5°C in advance, and dried at an outer temperature of 50°C under reduced pressure to give the title compound (15.5 g, isolation yield 88.7percent). 1H NMR (500 MHz, CDCl3) δ 6.68 (d, J = 1.6 Hz, 1H), 7.02 (dd, J = 8.2, 8.2 Hz, 1H), 7.14-7.19 (m, 2H), 7.38 (dd, J = 8.2, 4.9 Hz, 1H), 7.44-7.48 (m, 1H), 7.72 (ddd, J = 8.2, 2.5, 1.6 Hz, 1H), 8.17 (d, J = 1.9 Hz, 1H), 8.59 (d, J = 1.9 Hz, 1H), 8.82 (dd, J = 4.7, 1.6 Hz, 1H), 9.90 (s, 1H). |
87.9% | With dmap; N,N-diethyl-N-isopropylamine In acetonitrile at 15 - 50℃; for 3 h; Large scale | Volonadezan Intermediate II 2.0Kg, N,N-dimethyl-4-aminopyridine 109g, Diethylisopropylamine 1.9Kg Acetonitrile 16L, pyridine-3-sulfonyl chloride 1.9Kg Acetonitrile 6L And then added dropwise at a temperature of 15°C to 25°C,After dripping, heat to 40°C to 50°C and stir for 3 hours.After cooling to 0 ~ 10 °C, add 12 L of water dropwise, cool to 0 ~ 10 °C, and stir for 1 hour.Filtration, drying at 40° C. to 50° C. (-0.08 to −1.0 MPa) for 8 to 12 hours gives Warnarazan Intermediate III 3.07 Kg with a yield of 87.9percent, which is directly input to the next step. |
87% | With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 40 - 50℃; for 1 h; | 5-(2-Fluorophenyl)-1H-pyrrole-3-carbaldehyde (7.0 g, 37.00 mmol), N,N-dimethylpyridine-4-amine (0.902 g, 7.38 mmol), diisopropylethylamine (6.69 g, 51.80 mmol) and acetonitrile (28 mL) were added to a four-necked flask, then pyridine-3-sulfonyl chloride (7.89 g, 44.42 mmol) was added dropwise, and the mixture was washed well with acetonitrile (3.5 mL). The mixture was stirred at an inside temperature of 40-50° C. for about 1 hr, and cooled to an inside temperature of 25-35° C., and water (21 mL) was added dropwise at the same temperature. Then the mixture was adjusted to pH 4-5 at room temperature with 0.5N hydrochloric acid (8 mL), and water (41 mL) was added dropwise at room temperature. After stirring at room temperature for 30 min, the inside temperature was cooled to 0-10° C., and the mixture was stirred for 1 hr. The precipitated crystals were collected by filtration, washed with acetonitrile (14 mL)/water (28 mL) cooled to 5° C., and dried under reduced pressure at 50° C. until a constant weight was reached to give the title compound (10.6 g, yield 87.0percent). 1H-NMR (CDCl3, TMS, 500 MHz) δ (ppm): 6.68 (d, J=1.6 Hz, 1H), 7.02 (dd, J=8.2, 8.2 Hz, 1H), 7.14-7.19 (m, 2H), 7.38 (dd, J=8.2, 4.9 Hz, 1H), 7.44-7.48 (m, 1H), 7.72 (ddd, J=8.2, 2.5, 1.6 Hz, 1H), 8.17 (d, J=1.9 Hz, 1H), 8.59 (d, J=1.9 Hz, 1H), 8.82 (dd, J=4.7, 1.6 Hz, 1H), 9.90 (s, 1H). |
86.7% | With N-ethyl-N,N-diisopropylamine In acetonitrile at 40 - 50℃; for 1.5 h; | Example 4 5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde 5-(2-Fluorophenyl)-1H-pyrrole-3-carbaldehyde (5.00 g, 26.43 mmol), N,N-dimethylpyridin-4-amine (0.65 g, 5.29 mmol), diisopropylethylamine (4.78 g, 37.00 mmol) and acetonitrile (18.5 ml) were added in a four neck flask, and a solution of pyridine-3-sulfonyl chloride (5.63 g, 31.71 mmol) in acetonitrile (5 ml) was added. Acetonitrile (1.5 ml) was further added, and the mixture was stirred at the internal temperature of 40-50° C. for 1.5 hr. The internal temperature was cooled to 30° C., and water (15 ml) was added dropwise. The mixture was adjusted to pH 4-5 with 0.5 N hydrochloric acid. Seed crystals (2.5 mg) of the title compound were added, and then water (about 30 ml) was added dropwise. After stirring at the internal temperature of 20-30° C. for 0.5 hr, the internal temperature was cooled to 0-10° C., and the mixture was stirred for 1 hr. The precipitated crystals were collected by filtration, washed with a cold mixed solution of acetonitrile and water (1:2, 7.5 ml), and water (7.5 ml*2), and dried under reduced pressure at 50° C. until a constant weight was reached to give the title compound (7.57 g, yield 86.7percent). 1H-NMR (300 MHz, CDCl3) δ (ppm): 6.68 (d, J=1.7 Hz, 1H), 7.01-7.05 (m, 1H), 7.16-7.18 (m, 2H), 7.37-7.40 (m, 1H), 7.45-7.51 (m, 1H), 7.69-7.72 (m, 1H), 8.15 (d, J=1.8 Hz, 1H), 8.58 (d, J=1.7 Hz, 1H), 8.82 (dd, J=4.8, 1.5 Hz, 1H), 9.90 (s, 1H). elemental analysis (C16H11N2O3SF). Calculated: C, 58.17; H, 3.36; N, 8.48; O, 14.53; S, 9.71; F, 5.75.Found: C, 58.32; H, 3.46; N, 8.54; S, 9.76; F, 5.62.melting point 106-108° C. |
86.6% | With dmap; triethylamine In dichloromethane for 2 h; | 10.00 g of 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde, 1.29 g of 4-dimethylaminopyridine (DMAP), 7.49 g of triethylamine, and 1 L of dichloromethane were put into the reactor, and the temperature was reduced by stirring. 11.26 g of pyridine-3-sulfonyl chloride was added dropwise, and the reaction was stirred for 2 hours after the dropwise addition.Add water 20ml quench reaction, followed by 20ml of water, the mass percentage concentration of 20percent sodium chloride solution 20ml washing, distillation, add 70ml 75percent ethanol solution to heat the solution, cooling crystallization, filtration, washing, drying to obtain 1-(3- Pyridinesulfonyl)-5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde 15.12 g.Yield 86.60percent. |
68% | With lithium hexamethyldisilazane In tetrahydrofuran at 0 - 20℃; for 1.08 h; | 200 mg of intermediate VI-1 was dissolved in 15 ml of anhydrous tetrahydrofuran, and the temperature was lowered to 0 ° C, then 1.3 ml of 1 M bistrimethylsilylamide lithium was added dropwise, and the reaction was continued at 0 ° C after the addition was completed. After a minute, 213 mg of pyridine-3-sulfonyl chloride was further added, followed by incubation at 0 ° C for 5 minutes, and then the reaction was continued to room temperature for 1 hour. After completion of the reaction, the reaction was quenched by the addition of sodium hydrogen carbonate solution, and the mixture was evaporated to dryness. column chromatography to give the compound of formula VII-1, 237 mg of a white solid, yield 68percent |
15.5 g | With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 40 - 50℃; for 2 h; | Acetonitrile (50 ml) was added to the reaction flask at room temperature,5- (2-fluorophenyl) -1H-pyrrole-3-carbaldehyde (10 g)4-dimethylaminopyridine (1.3 g)And N, N-diisopropylethylamine (13 g),40 ~ 50 stirring reaction 2 hours after the thin layer chromatography to complete the reaction.Adding 1mol / L hydrochloric acid solution to the reaction system to adjust pH = 4 ~ 5,Add water (60ml) and stir.filter,dry,To give 5- (2-fluorophenyl) -1 - [(pyridin-3-yl) sulfonyl] -1H-pyrrole-3-carbaldehyde(15.5 g, yellow solid). |
15 g | With triethylamine In acetonitrile at 45℃; for 1.5 h; | 5- (2-fluorophenyl) pyrrole-3-carbaldehyde 10g, 4- dimethylaminopyridine 1.3g, triethylamine 7.5g and acetonitrile (40ml) added to the reaction flask, stirred at room temperature; pyridine-3-sulfonyl chloride 11.3g and acetonitrile (10ml), the reaction flask was added dropwise; the reaction was heated to 45 1.5 hours; cooled to 25 , was added water (30ml); the system with concentrated hydrochloric acid adjusted to ph 4-5, stirred for half an hour at 25 deg.] C; was cooled to 0-5 deg.] C stirred for 1 hour; the filter cake with acetonitrile: water (1: 2) 30ml rinsed again with water (20ml) was rinsed 2 times, 50 deg.] C and dried in vacuo to give 5- (2-fluorophenyl yl) -1- (pyridin-3-sulfonyl) pyrrole-3-carbaldehyde 15g; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 10 - 35℃; for 0.5 h; Stage #2: With 15-crown-5 In tetrahydrofuran; mineral oil for 0.5 h; Stage #3: for 3 h; |
Reference Example 245 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde To a solution (96 mL) of 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde (475 mg) in tetrahydrofuran was added sodium hydride (60percent in oil, 503 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (2.77 g) was added dropwise and the mixture was stirred for 30 min, pyridine-3-sulfonyl chloride hydrochloride (1.35 g) was added, and the mixture was further stirred for 3 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3→2:3), and crystallized from diisopropyl ether-ethyl acetate (4:1) to give the title compound as colorless crystals (yield 680 mg, 82percent). 1H-NMR (CDCl3)δ: 6.68 (1H, d, J=1.8 Hz), 6.99-7.05 (1H, m), 7.16-7.19 (2H, m), 7.35-7.39 (1H, m), 7.45-7.51 (1H, m), 7.69-7.73 (1H, m), 8.14 (1H, d, J=1.8 Hz), 8.58-8.59 (1H, m), 8.81-8.83 (1H, m), 9.91 (1H, s). |
78% | Stage #1: With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 45℃; for 5 h; Stage #2: With hydrogenchloride In water; acetonitrile at 10 - 20℃; for 1.5 h; |
A total of 0.5g, 4-dimethylaminopyridine 90mg, 5ml acetonitrile, take N, N-diisopropylethylamine1.5g with a small amount of acetonitrile dissolved in the above reaction bottle, take pyridine-3-sulfonyl chloride hydrochloride 1.1g, with 5mlAcetonitrile dissolved into the reaction flask, heated to 45 ° C stirring reaction 5h after cooling to room temperature, adding 5ml of water,The pH was adjusted to 5 with 0.5 N hydrochloric acid solution, and 20 ml of water was slowly added dropwise (at this time, a large amount of white solid precipitated)Stirring at room temperature for 0.5h, cooling to below 10 , stirring 1h, filtration, filter cake with a small amount of acetonitrile and water mixtureWashing, 50 ° C drying was V total of 0.69g, yield 78percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: With sodium hydride In tetrahydrofuran at 20℃; for 0.5 h; Stage #2: With 15-crown-5 In tetrahydrofuran at 20℃; for 0.5 h; Stage #3: for 3 h; |
Reference Example 63 5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde; To a solution (96 mL) of 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde (475 mg) in tetrahydrofuran was added sodium hydride (60percent in oil, 503 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (2.77 g) was added dropwise and the mixture was stirred for 30 min. Pyridine-3-sulfonyl chloride hydrochloride (1.35 g) was added, and the mixture was further stirred for 3 hr. The reaction mixture was diluted with saturated brine, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3-->2:3) and crystallized from diisopropyl ether-ethyl acetate (4:1) to give the title compound as colorless crystals (yield 680 mg, 82percent). 1H-NMR (CDCl3) δ: 6.68 (1H, d, J=1.8 Hz), 6.99-7.05 (1H, m), 7.16-7.19 (2H, m), 7.35-7.39 (1H, m), 7.45-7.51 (1H, m), 7.69-7.73 (1H, m), 8.14 (1H, d, J=1.8 Hz), 8.58-8.59 (1H, m), 8.81-8.83 (1H, m), 9.91 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
299.6 g | at 30℃; for 0.5 h; Inert atmosphere | (2) To the reaction of step (1), 556.7 g of pyridine-3-sulfonyl chloride was slowly added dropwise to control the reaction temperature at 30 ± 2 ° CAfter the addition was complete, the air was replaced with nitrogen, the nitrogen pressure was controlled to 0.01 MPa, and the reaction was carried out for 0.5 hour. The reaction mixture was pressure filtered into a distillation kettle, and the solvent was distilled off under reduced pressure to distillate,The inside temperature was controlled below 50 ° C and the degree of vacuum was ≥ 0.07 MPa. After completion of the concentration, 420 g of ethyl acetate and 3360 g of n-hexane were added and 18.9 g of activated carbon was added with stirring. The mixture was heated to 60 ° C for 1 hour, filtered and cooled to 5 And the mixture was dried at a temperature of 40 ° C and a vacuum of ≥ to 0.08 MPa for 5 hours to obtain a crude product of the compound (I).(3) To a recrystallization kettle, 1873.8 g of methanol was added, and the mixture was stirred and the crude compound (I) obtained in step (2)Product, close the feed port, replace the air with nitrogen to keep the pressure ≥0.01MPa, heated to 50 dissolved 15min to clarify, cooling crystallization to 0 , heat crystallization 1 hour, centrifuge, wash the cake with methanol, The wet product was charged into a double cone dryer and replaced with a small flow of nitrogen under reduced pressure for 3 times. The drying temperature was 30 to 40 ° C and the degree of vacuum was ≥ 0.08 MPa. After drying for 1 hour, Vacuum alternately replaced three times, the drying temperature rose to 40 ~ 50 continue to dry for 2 hours; then nitrogen and vacuum alternately replaced 3 times, the drying temperature rose to 50 ~ 60 continue to dry for 2 hours, after cooling 299.6 g of the compound (1) was obtained. HPLC compound (1) content of 99.89percent, single largest impurity 0.04percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
304.3 g | at 30℃; for 0.5 h; Inert atmosphere | (2) to the step (1) in the reaction slowly dropping 477.2g pyridine - 3 - sulfonyl chloride, control the reaction temperature is 30 ± 2 °C, after dropping, replace the nitrogen after the air, control nitrogen pressure ≥ 0.01 mpa, thermal insulation stirring for 0.5 hours, the reaction mix the hydraulic filters to in distillation, distillation under reduced pressure until the solvent is recovered to non-distillate, nylon control in 50 °C following, vacuum degree ≥ - 0.07 mpa, concentrated end, adding 405g ethyl acetate and 2430g hexane, added under mixing 11.3g activated carbon, heating up to 70 °C decoloring 0.5 hours, filter press, the temperature crystallization to 3 °C, thermal crystallization 1.5 hours, centrifugal, and 50 °C, vacuum degree ≥ - 0.08 mpa depressurized and dried under the 4 hours, to obtain compound (I) crude 315.3g. (3) added to the re-crystallized in the 1576.5g methanol, opening stirring, adding step (2) of the resulting compound (I) crude, the feeding inlet is closed, replace the nitrogen air to keep pressure ≥ 0.01 mpa, raising the temperature to 60 °C dissolved 20min to clarify, lowering the temperature to 2 °C, thermal crystallization 1.5 hours, centrifugal, washing the filter cake with methanol, after drying, discharging, the wet product into the double-cone dryer, injecting the small flow under reduced pressure nitrogen replacement is to be performed 3 times, control the drying temperature is 30 - 40 °C, vacuum degree ≥ - 0.08 mpa, drying 2 hours, nitrogen and vacuum alternately replaced 3 times, the drying temperature is raised to 40 - 50 °C continue to drying 2 hours; then nitrogen and vacuum alternately replaced 3 times, the drying temperature is raised to 50 - 60 °C continue to drying 1 hour, after lowering the discharge shall be 304.3g compound (1) of the finished product. HPLC compounds (1) content 99.76percent, a single maximum impurity 0.06percent. |
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