Hydrochloric Acid → (+/-)-ethyl N-[4-(1-[{6-(4-cyclopropyl-1H-pyrazol-1-yl)pyridin-3-yl]amino}butyl)benzoyl]-beta-alaninate

HRID 175450Notes

Reaction equation

HRID 175450 reaction equation
[CH2:57]([N:58]=[C:59]=[N:60][CH2:61][CH2:62][CH2:63][N:64]([CH3:65])[CH3:66])[CH3:67].[CH3:49][CH2:50][N:51]([CH2:52][CH3:53])[CH2:54][CH3:55].[CH:10]1([c:13]2[cH:14][n:15][n:16](-[c:18]3[cH:19][cH:20][c:21]([NH:24][CH:25]([CH2:26][CH2:27][CH3:28])[c:29]4[cH:30][cH:31][c:32]([C:33](=[O:34])[OH:35])[cH:36][cH:37]4)[cH:22][n:23]3)[cH:17]2)[CH2:11][CH2:12]1.[Cl:68][CH2:69][Cl:70].[ClH:1].[ClH:56].[NH2:2][CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][CH3:9].[OH2:38].[OH2:71].[OH:39][c:40]1[c:41]2[n:42][n:43][nH:44][c:45]2[cH:46][cH:47][cH:48]1>>[NH:2]([CH2:3][CH2:4][C:5](=[O:6])[O:7][CH2:8][CH3:9])[C:33]([c:32]1[cH:31][cH:30][c:29]([CH:25]([NH:24][c:21]2[cH:20][cH:19][c:18](-[n:16]3[n:15][cH:14][c:13]([CH:10]4[CH2:11][CH2:12]4)[cH:17]3)[n:23][cH:22]2)[CH2:26][CH2:27][CH3:28])[cH:37][cH:36]1)=[O:34]

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962Water2×HCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 419889Ethyl 3-aminopropanoateHCID 68157702(+/-)-4-(1-{[6-(4-cyclopropyl-1H-pyrazol-1-yl)pyridin-3-yl]amino}butyl)benzoic acidHCID 178418300HCID 178418300, compound

Product 1

HCID 86669098(+/-)-ethyl N-[4-(1-[{6-(4-cyclopropyl-1H-pyrazol-1-yl)pyridin-3-yl]amino}butyl)benzoyl]-beta-alaninate

Sources & evidence

ORD record
ord-86d87f0522884e9889e7990d51ada962
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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