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Hydrochloric Acid → (S)-1-(1-(Pyrrolidin-2-ylmethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one hydrochloride

HRID 2390447
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HRID 2390447 반응식
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([N:10]3[CH:15]=[CH:14][C:13]([C:16]4[CH:21]=[CH:20][C:19]([C:22]([F:25])([F:24])[F:23])=[CH:18][CH:17]=4)=[CH:12][C:11]3=[O:26])=[CH:7][CH:8]=2)[CH:3]=[N:2]1.Br[CH2:28][C@@H:29]1[CH2:33][CH2:32][CH2:31][N:30]1C(OC(C)(C)C)=O.C(=O)([O-])[O-].[Cs+].[Cs+].[ClH:47]>CS(C)=O.O.ClCCl>[ClH:47].[NH:30]1[CH2:31][CH2:32][CH2:33][C@H:29]1[CH2:28][N:1]1[C:9]2[C:4](=[CH:5][C:6]([N:10]3[CH:15]=[CH:14][C:13]([C:16]4[CH:21]=[CH:20][C:19]([C:22]([F:24])([F:25])[F:23])=[CH:18][CH:17]=4)=[CH:12][C:11]3=[O:26])=[CH:7][CH:8]=2)[CH:3]=[N:2]1
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참가 물질

8

반응물 4

HCID 313Hydrochloric AcidHCID 10796Cesium carbonateHCID 10264762tert-butyl (2S)-2-(bromomethyl)pyrrolidine-1-carboxylateHCID 576255401-(1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one

생성물 1

HCID 69052411(S)-1-(1-(Pyrrolidin-2-ylmethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one hydrochloride수율 53.3%

시약·촉매·용매 3

HCID 679Dimethyl Sulfoxide용매HCID 962Water용매HCID 6344Dichloromethane용매

실험 절차

A mixture of 1-(1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one (200 mg, 0.56 mmol), (S)-tert-butyl 2-(bromomethyl)pyrrolidine-1-carboxylate (GRA-B-188) (298 mg, 1.12 mmol), and cesium carbonate (732 mg, 2.25 mmol) in methyl sulfoxide (5 mL) was stirred overnight at ambient temperature. The reaction mixture was diluted with water (20 mL) and extracted with dichloromethane (2×30 mL). The combined organic extracts were washed with brine (20 mL), dried (Na2SO4), and concentrated under reduced pressure. Isolation of the desired regioisomer was performed by column chromatography (silica gel, Et2O to 9:1 Et2O/90:9:1 Et2O/MeOH/concd NH4OH). To the desired regioisomer (100 mg, 0.18 mmol) was added dichloromethane (10 mL) and trifluoroacetic acid (2 mL). After stirring at ambient temperature for 2 h, the reaction was brought to pH=9 with 1N NaOH. The organic layer was washed with brine (10 mL), dried (Na2SO4), and concentrated under reduced pressure. The dried residue (87 mg, 0.20 mmol) was dissolved in dichloromethane (10 mL) and HCl (1.25 M solution in methanol, 0.22 mL, 0.17 mmol) was added. The mixture was concentrated under reduced pressure and then triturated with dichloromethane/hexanes and the obtained solid was triturated with diethyl ether. The solid was dried to afford the title compound (43 mg, 16%) as an off-white solid: mp 241-245° C.; 1H NMR (500 MHz, DMSO-d6) δ 9.05 (br s, 2H), 8.28 (s, 1H), 8.03-7.85 (m, 7H), 7.51 (d, J=8.5 Hz, 1H), 6.89 (s, 1H), 6.75 (d. J=7.0 Hz, 1H), 4.80 (d, J=6.0 Hz, 2H), 3.99-3.95 (m, 1H), 3.30-3.23 (m, 1H), 3.16-3.10 (m, 1H), 2.08-2.03 (m, 1H), 1.99-1.96 (m, 1H), 1.91-1.85 (m, 1H), 1.74-1.70 (m, 1H); ESI MS m/z 439 [M+H]+; HPLC (Method B) 98.7% (AUC), tR=15.5 min; [α]23D +20.5° (c 0.13, Methanol).

후처리

  1. extractionextracted with dichloromethane (2×30 mL)
  2. washThe combined organic extracts were washed with brine (20 mL)
  3. dry with materialdried (Na2SO4)
  4. concentrationconcentrated under reduced pressure
  5. additionTo the desired regioisomer (100 mg, 0.18 mmol) was added dichloromethane (10 mL) and trifluoroacetic acid (2 mL)
  6. stirringAfter stirring at ambient temperature for 2 h
  7. washThe organic layer was washed with brine (10 mL)
  8. dry with materialdried (Na2SO4)
  9. concentrationconcentrated under reduced pressure
  10. concentrationThe mixture was concentrated under reduced pressure
  11. customtriturated with dichloromethane/hexanes
  12. customthe obtained solid was triturated with diethyl ether
  13. customThe solid was dried

출처 및 근거

ORD 기록
ord-30f5efa9ad934811a8315badb6dca0a3
출처 데이터셋
uspto-grants-2012_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08273770B2

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