Bicarbonate Ion → Propyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-fluorobutanoyl]piperazine-1-carboxylate

HRID 2348432Notes

Reaction equation

HRID 2348432 reaction equation
[CH2:64]([CH2:65][CH3:66])[O:67][C:68](=[O:69])[N:70]1[CH2:71][CH2:72][N:73]([C:76]([CH:77]([CH:78]([CH3:79])[F:80])[NH2:81])=[O:82])[CH2:74][CH2:75]1.[CH:1]1([NH:5][C:6](=[O:7])[CH:8]2[N:9]([C:13]([CH2:14][O:15][c:16]3[cH:17][c:18]([C:27](=[O:28])[OH:29])[n:19][n:20]3-[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)=[O:30])[CH2:10][CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4]1.[CH:55]([N:56]([CH2:57][CH3:58])[CH:59]([CH3:60])[CH3:61])([CH3:62])[CH3:63].[Na+:87].[O-:83][C:84]([OH:85])=[O:86].[O:88]=[CH:89][N:90]([CH3:91])[CH3:92].[P-:31]([F:32])([F:33])([F:34])([F:35])([F:36])[F:37].[n:38]1([O:39][C:40]([N:41]([CH3:42])[CH3:43])=[N+:44]([CH3:45])[CH3:46])[c:47]2[n:48][cH:49][cH:50][cH:51][c:52]2[n:53][n:54]1>>[CH:1]1([NH:5][C:6](=[O:7])[CH:8]2[N:9]([C:13]([CH2:14][O:15][c:16]3[cH:17][c:18]([C:27](=[O:28])[NH:81][CH:77]([C:76]([N:73]4[CH2:72][CH2:71][N:70]([C:68]([O:67][CH2:64][CH2:65][CH3:66])=[O:69])[CH2:75][CH2:74]4)=[O:82])[CH:78]([CH3:79])[F:80])[n:19][n:20]3-[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)=[O:30])[CH2:10][CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4]1

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 668545724-(2-Amino-3-fluoro-butyryl)-piperazine-1-carboxylic acid propyl esterHCID 668546965-[2-[2-(Cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid

Product 1

HCID 66855912Propyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-fluorobutanoyl]piperazine-1-carboxylate

Sources & evidence

ORD record
ord-f5cb38d6d6ee4bef9ea3278f9d4a85cb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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