Elagolix Sodium

Synopsis, Chemistry

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Also known as: Elagolix sodium salt, 832720-36-2, Orlissa, Elagolix sodium [usan], Nbi-56418 na, Nbi-56418-na

Molecular Formula

C₃₂H₂₉F₅N₃NaO₅

Molecular Weight

653.6 g/mol

InChI Key

DQYGXRQUFSRDCH-UQIIZPHYSA-M

FDA UNII

5948VUI423

1 2D Structure

Elagolix Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate

2.1.2 InChI

InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1

2.1.3 InChI Key

DQYGXRQUFSRDCH-UQIIZPHYSA-M

2.1.4 Canonical SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]

2.1.5 Isomeric SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]

2.2 Other Identifiers

2.2.1 UNII

5948VUI423

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Elagolix

2. Orilissa

3. R-(+)-4-(2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2h-pyrimidin-1-yl)-1-phenylethylamino)butyrate

2.3.2 Depositor-Supplied Synonyms

1. Elagolix Sodium Salt

2. 832720-36-2

3. Orlissa

4. Elagolix Sodium [usan]

5. Nbi-56418 Na

6. Nbi-56418-na

7. 832720-36-2 (sodium)

8. 5948vui423

9. Elagolix Sodium (usan)

10. Sodium (r)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6h)-yl)-1-phenylethyl)amino)butanoate

11. Chembl502182

12. Sodium;4-[[(1r)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate

13. Unii-5948vui423

14. Nbi56418 Na

15. Orilissa (tn)

16. C32h29f5n3o5.na

17. Schembl1641994

18. Elagolix Sodium [who-dd]

19. Elagolix Sodium Salt [mi]

20. Dtxsid601003247

21. Ex-a2388

22. Mfcd12546649

23. Elagolix Sodium [orange Book]

24. Akos030524154

25. Nbi56418; Abt-620

26. Ccg-270333

27. Oriahnn Component Elagolix Sodium

28. Ac-29671

29. As-56299

30. Be163657

31. Hy-14369

32. Elagolix Sodium Component Of Oriahnn

33. Cs-0003317

34. D09336

35. Q27261650

36. 4-((r)-2-[5-(2-fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2h-pyrimidin-1-yl]-1-phenyl-ethylamino)-butyric Acid Sodium Salt

37. Butanoic Acid, 4-(((1r)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2h)-pyrimidinyl)-1- Phenylethyl)amino)-, Monosodium Salt

38. Butanoic Acid, 4-(((1r)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2h)-pyrimidinyl)-1-phenylethyl)amino)-, Monosodium Salt

39. Sodium 4-(((1r)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6- (trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl)-1- Phenylethyl)amino)butanoate

40. Sodium 4-(((1r)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl)-1-phenylethyl)amino)butanoate

2.4 Create Date

2008-05-19

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₂₉F₅N₃NaO₅
Molecular Weight	653.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	653.19250613 g/mol
Monoisotopic Mass	653.19250613 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	ORILISSA
Active Ingredient	ELAGOLIX SODIUM
Company	ABBVIE INC (Application Number: N210450. Patents: 6872728, 7056927, 7176211, 7179815, 7419983, 7462625)