Rimegepant (USAN/INN)

Properties Image MNX_ID MNXM160857 reference keggD:D10662 formula C28H28F2N6O3 global charge 0 mol weight 534.567 InChIKey KRNAOFGYEFKHPB-ANJVHQHFSA-N InChI InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 SMILES N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)NC4=C3C=CC=N4)CC2)CC[C@H]1C1=C(F)C(F)=CC=C1 MNX internals InChI (mnx) InChI=1/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 SMILES (mnx) [CH:1]1=[CH:4][C:17]([C@@H:18]2[CH2:8][CH2:9][C@@H:22]([O:39][C:28]([N:35]3[CH2:14][CH2:10][CH:16]([N:36]4[C:21]5=[C:26]([N:33]=[CH:13][CH:3]=[CH:7]5)[N:34]=[C:27]4[OH:37])[CH2:11][CH2:15]3)=[O:38])[C:25]3=[C:19]([CH:5]=[CH:2][CH:12]=[N:32]3)[C@H:24]2[NH2:31])=[C:23]([F:30])[C:20]([F:29])=[CH:6]1

Parent-child relations graph

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