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Also known as: 1388651-30-6, E2609, E-2609, Elenbecestat [inn], Elenbecestat [usan], Rxj96xl94h

Molecular Formula

C₁₉H₁₈F₃N₅O₂S

Molecular Weight

437.4 g/mol

InChI Key

AACUJFVOHGRMTR-DPXNYUHVSA-N

FDA UNII

RXJ96XL94H

Elenbecestat is under investigation in clinical trial NCT02956486 (A 24-Month Study to Evaluate the Efficacy and Safety of Elenbecestat (E2609) in Subjects With Early Alzheimer's Disease).

1 2D Structure

Elenbecestat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

2.1.2 InChI

InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1

2.1.3 InChI Key

AACUJFVOHGRMTR-DPXNYUHVSA-N

2.1.4 Canonical SMILES

CC1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N

2.1.5 Isomeric SMILES

C[C@@H]1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N

2.2 Other Identifiers

2.2.1 UNII

RXJ96XL94H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1388651-30-6

2. E2609

3. E-2609

4. Elenbecestat [inn]

5. Elenbecestat [usan]

6. Rxj96xl94h

7. N-[3-[(4as,5r,7as)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

8. 2-pyrazinecarboxamide, N-(3-((4as,5r,7as)-2-amino-5,7-dihydro-5-methyl-4h-furo(3,4-d)(1,3)thiazin-7a(4ah)-yl)-4-fluorophenyl)-5-(difluoromethyl)-

9. N-(3-((4as,5r,7as)-2-amino-5-methyl-4a,5-dihydro-4h-furo(3,4-d)(1,3)thiazin-7a(7h)-yl)-4-fluorophenyl)-5-(difluoromethyl)pyrazine-2-carboxamide

10. Elenbecestat; E2609

11. Elenbecestat (jan/usan)

12. Elenbecestat [jan]

13. Elenbecestat [usan:inn]

14. Unii-rxj96xl94h

15. Emapalumab [who-dd]

16. Elenbecestat [who-dd]

17. Gtpl9818

18. Schembl2620149

19. Chembl4204869

20. Ex-a3151

21. Bdbm50510823

22. S8600

23. Db15391

24. Ac-36887

25. Hy-109055

26. Cs-0031645

27. E2609e2609

28. D11509

29. D87146

30. E 2609

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈F₃N₅O₂S
Molecular Weight	437.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	437.11333049 g/mol
Monoisotopic Mass	437.11333049 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	687
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1