Hexafluorophosphate → 2,4-difluoro-5-[(4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl)carbonyl]benzenesulfonic acid

HRID 1553288Notes

Reaction equation

HRID 1553288 reaction equation
[CH:49]([N:50]([CH2:51][CH3:52])[CH:53]([CH3:54])[CH3:55])([CH3:56])[CH3:57].[Cl:82][c:83]1[c:84]([C:85]([N:86]2[CH2:87][CH2:88][C:89]([c:90]3[cH:91][cH:92][cH:93][c:94]([F:95])[cH:96]3)([CH2:97][CH2:98][N:99]3[CH:100]4[CH2:101][CH2:102][CH:103]3[CH2:104][CH:105]([n:106]3[c:107]5[cH:108][cH:109][cH:110][cH:111][c:112]5[n:113][c:114]3[CH3:115])[CH2:116]4)[CH2:117][CH2:118]2)=[O:119])[c:120]([Cl:121])[cH:122][cH:123][c:124]1[S:125]([NH:126][CH3:127])(=[O:128])=[O:129].[F:16][c:17]1[cH:18][c:19]([C:23]2([CH2:29][CH2:30][N:31]3[CH:32]4[CH2:33][CH:34]([n:39]5[c:40]([CH3:48])[n:41][c:42]6[c:43]5[cH:44][cH:45][cH:46][cH:47]6)[CH2:35][CH:36]3[CH2:37][CH2:38]4)[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:20][cH:21][cH:22]1.[F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([S:12](=[O:13])(=[O:14])[OH:15])[c:9]([F:11])[cH:10]1.[P-:58]([F:59])([F:60])([F:61])([F:62])([F:63])[F:64].[n:65]1([O:66][C:67]([N:68]([CH3:69])[CH3:70])=[N+:71]([CH3:72])[CH3:73])[c:74]2[n:75][cH:76][cH:77][cH:78][c:79]2[n:80][n:81]1>>[F:1][c:2]1[c:3]([C:4](=[O:6])[N:26]2[CH2:25][CH2:24][C:23]([c:19]3[cH:18][c:17]([F:16])[cH:22][cH:21][cH:20]3)([CH2:29][CH2:30][N:31]3[CH:32]4[CH2:33][CH:34]([n:39]5[c:40]([CH3:48])[n:41][c:42]6[c:43]5[cH:44][cH:45][cH:46][cH:47]6)[CH2:35][CH:36]3[CH2:37][CH2:38]4)[CH2:28][CH2:27]2)[cH:7][c:8]([S:12](=[O:13])(=[O:14])[OH:15])[c:9]([F:11])[cH:10]1

Participants

7

Reactant 6

HCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 587277792,4-dichloro-3-[(4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl)carbonyl]-N-methylbenzenesulfonamideHCID 587277931-(8-{2-[4-(3-fluorophenyl)-4-piperidinyl]ethyl)-8-azabicyclo[3.2.1]oct-3-yl)-2-methyl-1H-benzimidazoleHCID 587279372,4-Difluoro-5-sulfobenzoic acid

Product 1

HCID 587283322,4-difluoro-5-[(4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl)carbonyl]benzenesulfonic acid

Sources & evidence

ORD record
ord-406e5be373fb4a748b3188f2d1a5a240
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…