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Chemistry

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Also known as: 1632006-28-0, Cs-3150, Esaxerenone [inn], Xl-550, N62tgj04a1, 1-(2-hydroxyethyl)-4-methyl-n-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

Molecular Formula

C₂₂H₂₁F₃N₂O₄S

Molecular Weight

466.5 g/mol

InChI Key

NOSNHVJANRODGR-UHFFFAOYSA-N

FDA UNII

N62TGJ04A1

Esaxerenone is under investigation in clinical trial NCT02722265 (Long-term Study of CS-3150 as Monotherapy or in Combination With Other Antihypertensive Drug in Japanese Patients With Essential Hypertension).

1 2D Structure

Esaxerenone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2.1.2 InChI

InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

2.1.3 InChI Key

NOSNHVJANRODGR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

N62TGJ04A1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2-hydroxyethyl)-4-methyl-n-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-1h-pyrrole-3-carboxamide

2. Cs-3150

2.3.2 Depositor-Supplied Synonyms

1. 1632006-28-0

2. Cs-3150

3. Esaxerenone [inn]

4. Xl-550

5. N62tgj04a1

6. 1-(2-hydroxyethyl)-4-methyl-n-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

7. Unii-n62tgj04a1

8. 1-(2-hydroxyethyl)-4-methyl-n-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-1h-pyrrole-3-carboxamide

9. Chembl2181932

10. 1h-pyrrole-3-carboxamide, 1-(2-hydroxyethyl)-4-methyl-n-(4-(methylsulfonyl)phenyl)-5-(2-(trifluoromethyl)phenyl)-, (5s)-

11. E6r

12. Esaxerenone (jan/inn)

13. Esaxerenone [jan]

14. Esaxerenone [who-dd]

15. Gtpl9894

16. Schembl1381714

17. Dtxsid601336896

18. Glxc-26595

19. Ex-a2595

20. Bdbm50398059

21. Cs-3150 (esaxerenone;xl-550)

22. Akos032946523

23. Cs-8044

24. Db15207

25. Cs-3150; Xl-550

26. Ac-36169

27. Ms-28595

28. Hy-100471

29. A16925

30. D10892

31. Q27284603

32. (+/-)-1-(2-hydroxyethyl)-4-methyl-n-[4-(methylsulfonyl)phenyl]-5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide

33. 1-(2-hydroxyethyl)-n-(4-methanesulfonylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-3-carboxamide

34. 880780-76-7

2.4 Create Date

2008-11-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁F₃N₂O₄S
Molecular Weight	466.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.8
Heavy Atom Count	32
Formal Charge	0
Complexity	747
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1