Water → 4-(4-{2-[1-(Carboxymethyl-carbamoyl)-1-methyl-ethoxy]-phenoxy}-phenylamino)-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid methyl ester

HRID 205897Notes

Reaction equation

HRID 205897 reaction equation
[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:45])[c:7]2[n:8]([n:9][cH:10][c:11]([C:42]#[N:43])[c:12]2[NH:13][c:14]2[cH:15][cH:16][c:17]([O:20][c:21]3[c:22]([O:27][C:28]([CH3:29])([CH3:30])[C:31]([NH:32][CH2:33][C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41])[cH:23][cH:24][cH:25][cH:26]3)[cH:18][cH:19]2)[cH:44]1.[Cl:53][CH2:54][Cl:55].[F:46][C:47]([F:48])([F:49])[C:50]([OH:51])=[O:52].[OH2:56]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:45])[c:7]2[n:8]([n:9][cH:10][c:11]([C:42]#[N:43])[c:12]2[NH:13][c:14]2[cH:15][cH:16][c:17]([O:20][c:21]3[c:22]([O:27][C:28]([CH3:29])([CH3:30])[C:31]([NH:32][CH2:33][C:34](=[O:35])[OH:36])=[O:41])[cH:23][cH:24][cH:25][cH:26]3)[cH:18][cH:19]2)[cH:44]1

Participants

5

Reactant 4

HCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 21025143HCID 21025143, compound

Product 1

HCID 210250354-(4-{2-[1-(Carboxymethyl-carbamoyl)-1-methyl-ethoxy]-phenoxy}-phenylamino)-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid methyl ester

Sources & evidence

ORD record
ord-74d5b21daf9e4a98bccbc5d5db5e10a6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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