HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Reaction

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

HRID 2390447
Notes
Print preview

Reaction equation

HRID 2390447 reaction equation
[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
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

8

Reactant 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

Product 1

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

Reagents, catalysts & solvents 3

HCID 679Dimethyl SulfoxideSolventHCID 962WaterSolventHCID 6344DichloromethaneSolvent

Procedure

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).

Workup

  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

Sources & evidence

ORD record
ord-30f5efa9ad934811a8315badb6dca0a3
Source dataset
uspto-grants-2012_09
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08273770B2

Reaction notes

Loading…

On this pageParticipantsProcedureWorkupSources & evidenceReaction notes