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Dichloromethane → N-(4-(cis-3-amino-4-fluoropiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)isobutyramide hydrochloride

HRID 2203912
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HRID 2203912 반응식
[Br:1][C:2]1[C:3](F)=[C:4]2[C:10]([NH:11][C:12](=[O:16])[CH:13]([CH3:15])[CH3:14])=[CH:9][NH:8][C:5]2=[N:6][CH:7]=1.C(OC(=O)[NH:27][C@H:28]1[C@@H:33]([F:34])[CH2:32][CH2:31][NH:30][CH2:29]1)C1C=CC=CC=1.CCN(C(C)C)C(C)C.[Si](I)(C)(C)C.C(Cl)[Cl:51]>CCCCO>[ClH:51].[NH2:27][C@H:28]1[C@@H:33]([F:34])[CH2:32][CH2:31][N:30]([C:3]2[C:2]([Br:1])=[CH:7][N:6]=[C:5]3[NH:8][CH:9]=[C:10]([NH:11][C:12](=[O:16])[CH:13]([CH3:15])[CH3:14])[C:4]=23)[CH2:29]1
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HCID 6344DichloromethaneHCID 81531DiisopropylethylamineHCID 85247Trimethylsilyl iodideHCID 60205321N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)isobutyramideHCID 68085864Benzyl-cis-4-fluoropiperidin-3-ylcarbamate

생성물 1

HCID 67045303
N-(4-(cis-3-amino-4-fluoropiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)isobutyramide hydrochloride
수율 21%

시약·촉매·용매 1

HCID 2631-Butanol용매

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온도
155 °C

실험 절차

A mixture of N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)isobutyramide (0.11 g, 0.37 mmol; Example 15, Step A), benzyl-cis-4-fluoropiperidin-3-ylcarbamate (0.19 g, 0.75 mmol; Example F) and DIEA (0.26 mL, 1.49 mmol) in n-BuOH (2 mL) was stirred at 155° C. (bath) for 22 hours. The solvent was removed, and the residue was dissolved in ethyl acetate (20 mL), washed with water (10 mL), brine (10 mL), dried (sodium sulfate) and concentrated in vacuo. The residue was purified by reverse phase chromatography (Biotage SP4, C-18 25M+, 10-80% CH3CN/water, 30 CV). The product isolated was dissolved in DCM (3 mL), and TMS-I (0.16 mL, 1.12 mmol) was added. The reaction mixture was stirred at room temperature for 2 hours. The solvent was removed in vacuo, water (10 mL) and ether (30 mL) were added. The aqueous layer was separated, basified with 30% potassium carbonate to a pH of about 9, and extracted with DCM (2×20 mL). The combined organic layers were dried (sodium sulfate) and concentrated in vacuo. The residue was dissolved in DCM (3 mL), and 2N HCl in ether (2 mL) was added. The solid formed was collected to give N-(4-(cis-3-amino-4-fluoropiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)isobutyramide hydrochloride (36 mg, 21%) as a solid. 1H NMR (400 MHz, D2O) δ 8.25 (s, 1H), 7.27 (s, 1H), 3.86 (m, 1H), 3.62 (m, 1H), 3.41 (m, 2H), 3.20 (m, 1H), 2.64 (m, 1H), 2.12 (m, 2H), 1.96 (m 1H), 1.11 (t, 6H). LCMS (APCI+) m/z 398 (M+H)+.

후처리

  1. customThe solvent was removed
  2. dissolutionthe residue was dissolved in ethyl acetate (20 mL)
  3. washwashed with water (10 mL), brine (10 mL)
  4. dry with materialdried (sodium sulfate)
  5. concentrationconcentrated in vacuo
  6. customThe residue was purified by reverse phase chromatography (Biotage SP4
  7. customThe product isolated
  8. stirringThe reaction mixture was stirred at room temperature for 2 hours
  9. customThe solvent was removed in vacuo, water (10 mL) and ether (30 mL)
  10. additionwere added
  11. customThe aqueous layer was separated
  12. extractionextracted with DCM (2×20 mL)
  13. dry with materialThe combined organic layers were dried (sodium sulfate)
  14. concentrationconcentrated in vacuo
  15. dissolutionThe residue was dissolved in DCM (3 mL)
  16. addition2N HCl in ether (2 mL) was added
  17. customThe solid formed
  18. customwas collected

출처 및 근거

ORD 기록
ord-234aabde2ae546eb84bca9985b74b4bc
출처 데이터셋
uspto-grants-2016_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09365568B2

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