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Also known as: 743420-02-2, 1883690-47-8, (e)-n-(2-amino-5-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide, Hdac-in-7, Chembl4087968, N-(2-amino-5-fluorophenyl)-4-[[[(e)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide

Molecular Formula

C₂₂H₁₉FN₄O₂

Molecular Weight

390.4 g/mol

InChI Key

WXHHICFWKXDFOW-BJMVGYQFSA-N

FDA UNII

462284YV3M

1 2D Structure

Chidamide Analog

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-amino-5-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide

2.1.2 InChI

InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+

2.1.3 InChI Key

WXHHICFWKXDFOW-BJMVGYQFSA-N

2.1.4 Canonical SMILES

C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N

2.1.5 Isomeric SMILES

C1=CC(=CN=C1)/C=C/C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N

2.2 Other Identifiers

2.2.1 UNII

462284YV3M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide

2.3.2 Depositor-Supplied Synonyms

1. 743420-02-2

2. 1883690-47-8

3. (e)-n-(2-amino-5-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide

4. Hdac-in-7

5. Chembl4087968

6. N-(2-amino-5-fluorophenyl)-4-[[[(e)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide

7. 462284yv3m

8. N-(2-amino-5-fluorophenyl)-4-((3-(pyridin-3-yl)acrylamido)methyl)benzamide

9. Benzamide, N-(2-amino-5-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)-

10. N-(2-amino-5-fluorophenyl)-4-(((1-oxo-3-(3-pyridinyl)-2-propen-1-yl)amino)methyl)benzamide

11. N-(2-amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propen-1-yl]amino]methyl]benzamide

12. Tucidinostat(chidamide)

13. Tucidinostat (chidamide)

14. Schembl8057949

15. Unii-462284yv3m

16. Dtxsid801348099

17. Ex-a2209

18. Chidamide; Cs055; Hbi-8000

19. Bdbm50242817

20. Hbi-8000;cs-055

21. Mfcd18382123

22. S8567

23. Zinc64857905

24. Ccg-208658

25. Cs-3554

26. Ncgc00263598-10

27. As-47017

28. Hy-13592

29. F11457

30. A901614

31. Q27075960

32. N-(2-amino-5-fluorophenyl)-4-{[(2e)-3-(3-pyridinyl)-2-propenamido]methyl}benzamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₉FN₄O₂
Molecular Weight	390.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	390.14920402 g/mol
Monoisotopic Mass	390.14920402 g/mol
Topological Polar Surface Area	97.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	577
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	1

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