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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

Elagolix Sodium
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 Weight 653.6 g/mol
Molecular Formula C32H29F5N3NaO5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass653.19250613 g/mol
Monoisotopic Mass653.19250613 g/mol
Topological Polar Surface Area102 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Drug and Medication Information
4.1 Drug Information
1 of 1  
Drug NameORILISSA
Active IngredientELAGOLIX SODIUM
CompanyABBVIE INC (Application Number: N210450. Patents: 6872728, 7056927, 7176211, 7179815, 7419983, 7462625)

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ChemWerth Inc

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Biophore India Pharmaceuticals Pvt...

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Metrochem API Private Limited

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12-Mar-2021
13-Feb-2024
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