U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C56H63F5N10O8
Molecular Weight 1099.1536
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-DESMETHYL PIBRENTASVIR

SMILES

CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C2=NC3=CC([C@H]4CC[C@@H](N4C5=CC(F)=C(N6CCC(CC6)C7=CC=C(F)C=C7)C(F)=C5)C8=C(F)C=C9NC(=NC9=C8)[C@@H]%10CCCN%10C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)=C(F)C=C3N2

InChI

InChIKey=AHAMVGFSAJASAT-STNFNTAQSA-N
InChI=1S/C56H63F5N10O8/c1-28(72)48(66-55(75)78-4)53(73)69-18-6-8-46(69)51-62-40-24-34(36(58)26-42(40)64-51)44-14-15-45(71(44)33-22-38(60)50(39(61)23-33)68-20-16-31(17-21-68)30-10-12-32(57)13-11-30)35-25-41-43(27-37(35)59)65-52(63-41)47-9-7-19-70(47)54(74)49(29(2)77-3)67-56(76)79-5/h10-13,22-29,31,44-49,72H,6-9,14-21H2,1-5H3,(H,62,64)(H,63,65)(H,66,75)(H,67,76)/t28-,29-,44-,45-,46+,47+,48+,49+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
O-DESMETHYL PIBRENTASVIR
Common Name English
PIBRENTASVIR METABOLITE M4
Common Name English
METHYL ((2S,3R)-1-((S)-2-(5-((2R,5R)-1-(3,5-DIFLUORO-4-(4-(4-FLUOROPHENYL)PIPERIDIN-1-YL)PHENYL)-5-(6-FLUORO-2-((S)-1-(N-(METHOXYCARBONYL)-O-METHYL-L-THREONYL)PYRROLIDIN-2-YL)-1H-BENZO(D)IMIDAZOL-5-YL)PYRROLIDIN-2-YL)-6-FLUORO-1H-BENZO(D)IMIDAZOL-2-YL)PY
Systematic Name English
Code System Code Type Description
FDA UNII
UF714AA4Y7
Created by admin on Sat Dec 16 14:08:54 GMT 2023 , Edited by admin on Sat Dec 16 14:08:54 GMT 2023
PRIMARY
PUBCHEM
133083163
Created by admin on Sat Dec 16 14:08:54 GMT 2023 , Edited by admin on Sat Dec 16 14:08:54 GMT 2023
PRIMARY