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

Details

Stereochemistry ABSOLUTE
Molecular Formula C31H28F5N3O5
Molecular Weight 617.5643
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-DEMETHYL ELAGOLIX

SMILES

Cc1c(-c2cccc(c2F)O)c(=O)n(C[C@@]([H])(c3ccccc3)NCCCC(=O)O)c(=O)n1Cc4c(cccc4F)C(F)(F)F

InChI

InChIKey=DZVOEOFOGMCCEU-DEOSSOPVSA-N
InChI=1S/C31H28F5N3O5/c1-18-27(20-10-5-13-25(40)28(20)33)29(43)39(17-24(19-8-3-2-4-9-19)37-15-7-14-26(41)42)30(44)38(18)16-21-22(31(34,35)36)11-6-12-23(21)32/h2-6,8-13,24,37,40H,7,14-17H2,1H3,(H,41,42)/t24-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H28F5N3O5
Molecular Weight 617.5643
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 13:46:56 UTC 2021
Edited
by admin
on Sat Jun 26 13:46:56 UTC 2021
Record UNII
B3LWK12L14
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
O-DEMETHYL ELAGOLIX
Common Name English
(R-(+)-4-(2-(5-(2-FLUORO-3-HYDROXY-PHENYL)-3-(2-FLUORO-6-TRIFLUOROMETHYL-BENZYL)-4-METHYL-2,6-DIOXO-3,6-DIHYDRO-2H-PYRIMIDIN-1-YL)-1-PHENYL-ETHYLAMINO)-BUTYRATE)
Systematic Name English
ELAGOLIX METABOLITE A-1323217(O-DEMETHYL METABOLITE)
Common Name English
ELAGOLIX METABOLITE M3 (O-DEMETHYL METABOLITE)
Common Name English
ELAGOLIX METABOLITE NBI-61962 (O-DEMETHYL METABOLITE)
Common Name English
BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-HYDROXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1-PHENYLETHYL)AMINO)-
Systematic Name English
Code System Code Type Description
PUBCHEM
137528260
Created by admin on Sat Jun 26 13:46:57 UTC 2021 , Edited by admin on Sat Jun 26 13:46:57 UTC 2021
PRIMARY
CAS
832720-51-1
Created by admin on Sat Jun 26 13:46:57 UTC 2021 , Edited by admin on Sat Jun 26 13:46:57 UTC 2021
PRIMARY
FDA UNII
B3LWK12L14
Created by admin on Sat Jun 26 13:46:57 UTC 2021 , Edited by admin on Sat Jun 26 13:46:57 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE