Analyte Name

Desfluoro Pibrentasvir Impurity

CAS Number

1332357-67-1

Molecular Formula

C57H66F4N10O8

Molecular Weight

1095.21

Accurate Mass

1094.5001

SMILES

FC1=C(C=C2C(N=C([C@H]3N(CCC3)C([C@H]([C@@H](C)OC)NC(OC)=O)=O)N2)=C1)[C@@H]4N(C5=CC(F)=C(N6CCC(C7=CC=CC=C7)CC6)C(F)=C5)[C@@H](C8=C(F)C=C(N=C([C@H]9N(CCC9)C([C@H]([C@@H](C)OC)NC(OC)=O)=O)N%10)C%10=C8)CC4

InChI

InChI=1S/C57H66F4N10O8/c1-30(76-3)49(66-56(74)78-5)54(72)69-20-10-14-47(69)52-62-41-26-35(37(58)28-43(41)64-52)45-16-17-46(71(45)34-24-39(60)51(40(61)25-34)68-22-18-33(19-23-68)32-12-8-7-9-13-32)36-27-42-44(29-38(36)59)65-53(63-42)48-15-11-21-70(48)55(73)50(31(2)77-4)67-57(75)79-6/h7-9,12-13,24-31,33,45-50H,10-11,14-23H2,1-6H3,(H,62,64)(H,63,65)(H,66,74)(H,67,75)/t30-,31-,45-,46-,47+,48+,49+,50+/m1/s1

IUPAC

methyl N-[(1S,2R)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenyl-1-piperidyl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methoxy-propyl]carbamate

Country of Origin

CANADA

Product Format

Neat