pirtobrutinib

Properties Image MNX_ID MNXM1130251 reference chebi:229212 formula C22H21F4N5O3 global charge 0 mol weight 479.434 InChIKey FWZAWAUZXYCBKZ-NSHDSACASA-N InChI InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 SMILES COC1=CC=C(F)C=C1C(=O)NCC1=CC=C(C2=NN([C@@H](C)C(F)(F)F)C(N)=C2C(N)=O)C=C1 MNX internals InChI (mnx) InChI=1/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 SMILES (mnx) [CH3:1][C@@H:11]([C:22]([F:24])([F:25])[F:26])[N:31]1[C:19]([NH2:27])=[C:17]([C:20](=[NH:28])[OH:32])[C:18]([C:13]2=[CH:6][CH:4]=[C:12]([CH2:10][N:29]=[C:21]([C:15]3=[C:16]([O:34][CH3:2])[CH:8]=[CH:7][C:14]([F:23])=[CH:9]3)[OH:33])[CH:3]=[CH:5]2)=[N:30]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0