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Chemistry

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Also known as: 136087-85-9, Aldos, Snk-860, Snk 860, Fidarestat [inn], Chembl84446

Molecular Formula

C₁₂H₁₀FN₃O₄

Molecular Weight

279.22 g/mol

InChI Key

WAAPEIZFCHNLKK-UFBFGSQYSA-N

FDA UNII

8SH8T1164U

1 2D Structure

Fidaresstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide

2.1.2 InChI

InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1

2.1.3 InChI Key

WAAPEIZFCHNLKK-UFBFGSQYSA-N

2.1.4 Canonical SMILES

C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N

2.1.5 Isomeric SMILES

C1[C@H](OC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N

2.2 Other Identifiers

2.2.1 UNII

8SH8T1164U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s,4s)-6-fluoro-2',5'-dioxospiro(chroman-4,4'-imidazolidine)-2-carboxamide

2. Snk 860

3. Snk-860

2.3.2 Depositor-Supplied Synonyms

1. 136087-85-9

2. Aldos

3. Snk-860

4. Snk 860

5. Fidarestat [inn]

6. Chembl84446

7. (2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione

8. 8sh8t1164u

9. (+)-(2s,4s)-6-fluoro-2',5'-dioxospiro(chroman-4,4'-imidazolidine)-2-carboxamide

10. (2s,4s)-6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide

11. Fid

12. (2s,4s)-6-fluoro-2',5'-dioxospiro[chromane-4,4'-imidazolidine]-2-carboxamide

13. Sk 860

14. Aldos (tn)

15. Fidarestat (jan/inn)

16. Unii-8sh8t1164u

17. Ncgc00167477-01

18. (s,s)-fidarestat

19. (2s,4s)-6-fluoro-2',5'-dioxospiro(3,4-dihydro-2h-1-benzopyran-4,4'-imidazolidine)-2-carboxamide

20. Fidarestat [mi]

21. Fidarestat [jan]

22. (2s,4s)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide

23. Dsstox_cid_26654

24. Dsstox_rid_81798

25. Dsstox_gsid_46654

26. Schembl48827

27. Spiro(4h-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 6-fluoro-2,3-dihydro-2',5'-dioxo-, (2s-cis)-

28. Snk860

29. Dtxsid4046654

30. Bdbm16512

31. Bcp07501

32. Zinc3789766

33. Tox21_112481

34. Akos016011245

35. Db02021

36. (2s,4s)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide

37. As-84120

38. Bs160360

39. Spiro(4h-1-benzopyran-4,4'-imidazolidine)-2-carboxamide, 2,3-dihydro-2',5'-dioxo-6-fluoro-, (2s-cis)-

40. Spiro[4h-1-benzopyran-4,4'-imidazolidine]-2-carboxamide,6-fluoro-2,3-dihydro-2',5'-dioxo-, (2s,4s)-

41. Hy-105185

42. Cas-136087-85-9

43. Cs-0025231

44. D01842

45. D86149

46. 087f859

47. J-521366

48. Q15633938

49. ((2s,4s)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide

50. (2s,4s)-6-fluoro-2'',5''-dioxo-2,3-dihydrospiro[1-benzopyran-4,4''-imidazolidine]-2-carboxamide

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀FN₃O₄
Molecular Weight	279.22 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	279.06553397 g/mol
Monoisotopic Mass	279.06553397 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1