Flupirtine

Synopsis, Chemistry

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Also known as: 75507-68-5, Katadolon, Flupirtine maleate salt, Flupirtine (maleate), Flupirtine maleate [usan], D-9998

Molecular Formula

C₁₉H₂₁FN₄O₆

Molecular Weight

420.4 g/mol

InChI Key

DPYIXBFZUMCMJM-BTJKTKAUSA-N

FDA UNII

0VCI53PK4A

1 2D Structure

Flupirtine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

2.1.2 InChI

InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-

2.1.3 InChI Key

DPYIXBFZUMCMJM-BTJKTKAUSA-N

2.1.4 Canonical SMILES

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=C\C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

0VCI53PK4A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. D 9998

2. D-9998

3. Ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate

4. Flupirtin Maleate

5. Flupirtine

6. Flupirtine Maleate (1:1)

7. Katadolon

2.3.2 Depositor-Supplied Synonyms

1. 75507-68-5

2. Katadolon

3. Flupirtine Maleate Salt

4. Flupirtine (maleate)

5. Flupirtine Maleate [usan]

6. D-9998

7. 75507-68-5 (maleate).

8. W-2964m

9. 0vci53pk4a

10. Ethyl (2-amino-6-((4-fluorobenzyl)amino)pyridin-3-yl)carbamate Maleate

11. Ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate Maleate (1:1)

12. Ncgc00093935-01

13. Flupirtine Maleate (usan)

14. Dsstox_cid_25771

15. Dsstox_rid_81113

16. Dsstox_gsid_45771

17. Carbamic Acid, (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)-, Ethyl Ester, (z)-2-butenedioate (1:1)

18. D 9998

19. Flupirtin-maleat

20. Flupirtin-maleat [german]

21. (z)-but-2-enedioic Acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

22. Cas-75507-68-5

23. W 2964m

24. Ncgc00015451-03

25. Einecs 278-225-0

26. Unii-0vci53pk4a

27. Flupirtinmaleat

28. Effirma

29. Flupirtinemaleate

30. Katadolon Maleate

31. Flupirtinte Maleate

32. Carbamic Acid, [2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-, Ethyl Ester, (z)-2-butenedioate (1:1)

33. Flupirtine Maleate- Bio-x

34. 2-amino-3-(ethoxycarbonylamino)-6-(4-fluorobenzylamino)pyridine Maleate Salt

35. Ethyl-n-(2-amino-6-(4-fluorophenylmethylamino)pyridin-3-yl)carbamate Maleate

36. (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)carbamic Acid Ethyl Ester Maleate

37. Ethyl-n-(2-amino-6-(4-fluor-phenylmethylamino)pyridin-3-yl)carbamat Maleat [german]

38. Schembl124707

39. Flupirtine Maleate [mi]

40. Chembl1256752

41. Dtxsid8045771

42. Flupirtine Maleate [vandf]

43. Hms3261n15

44. Flupirtine Maleate [mart.]

45. Flupirtinte Maleate [vandf]

46. Diethyl4-fluorophenylmalonate

47. Flupirtine Maleate [who-dd]

48. Tox21_111232

49. Tox21_113397

50. Tox21_500547

51. Ac-454

52. Mfcd00941415

53. Akos024286722

54. Ethyl-n-(2-amino-6-(4-fluor-phenylmethylamino)pyridin-3-yl)carbamat Maleat

55. Tox21_111232_1

56. Bcp9000699

57. Ccg-221851

58. Cs-0573

59. Lp00547

60. [2-amino-6-(4-fluoro-benzylamino)-pyridin-3-yl]-carbamic Acid Ethyl Ester Maleate

61. Ethyl 2-amino-6-((4-fluorobenzyl)amino)pyridine-3-carbamate, Compound With Maleic Acid (1:1)

62. Ncgc00015451-05

63. Ncgc00093935-02

64. Ncgc00261232-01

65. 133ap001

66. Bf164473

67. Hy-17001

68. Flupirtine Maleate Salt, >=98% (hplc)

69. Eu-0100547

70. F0736

71. D04226

72. F 8927

73. 507f685

74. A838439

75. Sr-01000075887

76. Q-101869

77. Sr-01000075887-1

78. Q27231153

79. 2-amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]-carbamic Acid, Ethyl Ester Maleate

80. N-[2-amino-6-[[4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic Acid Ethyl Ester Maleate

81. (z)-but-2-enedioic Acid; Ethyl N-[2-azanyl-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

82. N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic Acid Ethyl Ester; (z)-2-butenedioic Acid

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁FN₄O₆
Molecular Weight	420.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	420.14451256 g/mol
Monoisotopic Mass	420.14451256 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	469
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2