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Potassium Cation → 6-{[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethyl]-amino}-N-(2,2,2-trifluoro-ethyl)-nicotinamide

HRID 86245
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HRID 86245 반응식
[C:36]([CH:37]([CH:38]([C:39]([O-:40])=[O:41])[OH:42])[OH:43])([O-:44])=[O:45].[CH3:11][O:12][C:13]([c:14]1[cH:15][n:16][c:17]([NH:20][CH2:21][c:22]2[c:23](-[c:28]3[cH:29][c:30]([F:34])[cH:31][cH:32][cH:33]3)[n:24][o:25][c:26]2[CH3:27])[cH:18][cH:19]1)=[O:35].[CH3:1][Al:2]([CH3:3])[CH3:4].[F:5][C:6]([CH2:7][NH2:8])([F:9])[F:10].[K+:46].[Na+:47].[O:48]1[CH2:49][CH2:50][O:51][CH2:52][CH2:53]1>>[F:5][C:6]([CH2:7][NH:8][C:13](=[O:12])[c:14]1[cH:15][n:16][c:17]([NH:20][CH2:21][c:22]2[c:23](-[c:28]3[cH:29][c:30]([F:34])[cH:31][cH:32][cH:33]3)[n:24][o:25][c:26]2[CH3:27])[cH:18][cH:19]1)([F:9])[F:10]
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반응물 7

HCID 813Potassium CationHCID 923Sodium IonHCID 9773Ethanamine, 2,2,2-trifluoro-HCID 312751,4-DioxaneHCID 38061142,3-DihydroxybutanedioateHCID 16682925TrimethylaluminumHCID 684447826-{[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethyl]-amino}-nicotinic acid methyl ester

생성물 1

HCID 684455976-{[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethyl]-amino}-N-(2,2,2-trifluoro-ethyl)-nicotinamide

출처 및 근거

ORD 기록
ord-415b554c69624826b4de2a0f962e231f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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