Acetic Acid → 1-{[6-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)pyridin-3-yl](hydroxy)methyl}cyclobutanol

HRID 311481

Reaction equation

HRID 311481 reaction equation
[C:34]1(=[O:38])[CH2:35][CH2:36][CH2:37]1.[C:39](=[O:40])([O-:41])[OH:42].[CH3:44][C:45](=[O:46])[OH:47].[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[CH:1]1([S:4](=[O:5])(=[O:6])[c:7]2[cH:8][cH:9][c:10]([CH:13]([CH2:14][CH:15]3[CH2:16][CH2:17][O:18][CH2:19][CH2:20]3)[c:21]3[cH:22][cH:23][c:24](-[c:26]4[cH:27][cH:28][c:29]([CH:32]=[O:33])[cH:30][n:31]4)[nH:25]3)[cH:11][cH:12]2)[CH2:2][CH2:3]1.[Cl-:54].[Cl-:55].[Cl-:56].[Na+:43].[Ti+3:57]>>[CH:1]1([S:4](=[O:5])(=[O:6])[c:7]2[cH:8][cH:9][c:10]([CH:13]([CH2:14][CH:15]3[CH2:16][CH2:17][O:18][CH2:19][CH2:20]3)[c:21]3[cH:22][cH:23][c:24](-[c:26]4[cH:27][cH:28][c:29]([CH:32]([OH:33])[C:34]5([OH:38])[CH2:35][CH2:36][CH2:37]5)[cH:30][n:31]4)[nH:25]3)[cH:11][cH:12]2)[CH2:2][CH2:3]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 312Chloride3×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 8857Ethyl AcetateHCID 14496CyclobutanoneHCID 5153393TiIIIHCID 593314196-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)pyridine-3-carbaldehyde

Product 1

HCID 593315641-{[6-(5-{1-[4-(cyclopropylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)pyridin-3-yl](hydroxy)methyl}cyclobutanol

Sources & evidence

ORD record
ord-1a73d405b84c4eb2b36f10eb0a826742
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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