Water → 1-(5-tert-butyl-2-p-tolyl-2H-pyrazole-3-yl)-3-{6-[4-(2,6-difluoro-benzoyl)-piperazin-1-yl]pyridin-3-yl}-urea

HRID 2339455Notes

Reaction equation

HRID 2339455 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:17][C:18](=[O:19])[NH:20][c:21]2[cH:22][n:23][c:24]([N:27]3[CH2:28][CH2:29][NH:30][CH2:31][CH2:32]3)[cH:25][cH:26]2)[n:8](-[c:10]2[cH:11][cH:12][c:13]([CH3:16])[cH:14][cH:15]2)[n:9]1.[CH3:71][C:72]#[N:73].[Cl:68][CH2:69][Cl:70].[F:33][c:34]1[c:35]([C:36](=[O:37])[OH:38])[c:39]([F:43])[cH:40][cH:41][cH:42]1.[OH2:74].[P-:44]([F:45])([F:46])([F:47])([F:48])([F:49])[F:50].[n:51]1([O:52][C:53]([N:54]([CH3:55])[CH3:56])=[N+:57]([CH3:58])[CH3:59])[c:60]2[n:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:17][C:18](=[O:19])[NH:20][c:21]2[cH:22][n:23][c:24]([N:27]3[CH2:28][CH2:29][N:30]([C:36]([c:35]4[c:34]([F:33])[cH:42][cH:41][cH:40][c:39]4[F:43])=[O:37])[CH2:31][CH2:32]3)[cH:25][cH:26]2)[n:8](-[c:10]2[cH:11][cH:12][c:13]([CH3:16])[cH:14][cH:15]2)[n:9]1

Participants

8

Reactant 7

HCID 962WaterHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 97962,6-Difluorobenzoic acidHCID 9886HexafluorophosphateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 685379841-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(6-piperazin-1-yl-pyridin-3-yl)-urea

Product 1

HCID 685380711-(5-tert-butyl-2-p-tolyl-2H-pyrazole-3-yl)-3-{6-[4-(2,6-difluoro-benzoyl)-piperazin-1-yl]pyridin-3-yl}-urea

Sources & evidence

ORD record
ord-faf02428193b45fe96d52f22e2bcb634
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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