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Chemistry

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Also known as: Tanimilast, Tranimilast, 1239278-59-1, Chf6001, Tranimilast [usan], J3.309.618f

Molecular Formula

C₃₀H₃₀Cl₂F₂N₂O₈S

Molecular Weight

687.5 g/mol

InChI Key

VCFBPAOSTLMYIV-SANMLTNESA-N

FDA UNII

0984EU6E2F

CHF6001 has been used in trials studying the treatment of Asthma and Chronic Obstructive Pulmonary Disease.

1 2D Structure

Tanimilast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate

2.1.2 InChI

InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1

2.1.3 InChI Key

VCFBPAOSTLMYIV-SANMLTNESA-N

2.2 Other Identifiers

2.2.1 UNII

0984EU6E2F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,5-dichloro-4-(2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)-4-(methylsulfonamido)benzoyloxy)ethyl)pyridine 1-oxide

2. Chf6001

3. Tanimilast

4. Tranimilast

2.3.2 Depositor-Supplied Synonyms

1. Tanimilast

2. Tranimilast

3. 1239278-59-1

4. Chf6001

5. Tranimilast [usan]

6. J3.309.618f

7. Tanimilast [inn]

8. Unii-0984eu6e2f

9. [(1s)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate

10. 0984eu6e2f

11. 3,5-dichloro-4-((2s)-2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy)ethyl)pyridin-1-ium-1-olate

12. 3,5-dichloro-4-[(2s)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy]ethyl]pyridin-1-ium-1-olate

13. Chembl3113974

14. Schembl12096092

15. Glxc-10137

16. Bdbm50495704

17. Who 11075

18. Db12800

19. Da-67921

20. Hy-19929

21. Cs-0016928

22. Ns00073468

23. Q27236468

24. (s)-3,5-dichloro-4-(2-(3-(cyclopropylmethoxy)- 4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)- 4-(methylsulfonamido)benzoyloxy)ethyl)pyridine-1-oxide

25. (s)-3,5-dichloro-4-(2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)-4-(methylsulfonamido)benzoyloxy)ethyl)pyridine 1-oxide

26. 2.3,5-dichloro-4-[(2s)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-([3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]oxy}ethyl]pyridine 1-oxide

27. 3-cyclopropylmethoxy-4[(methylsulfonyl)-amino]-1-(s)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxido-4-pyridinyl)-benzoic Acid Ethylester

28. Benzoic Acid, 3-(cyclopropylmethoxy)-4-((methylsulfonyl)amino)-, (1s)-1-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3,5-dichloro-1-oxido-4-pyridinyl)ethyl Ester

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₀Cl₂F₂N₂O₈S
Molecular Weight	687.5 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	16
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	134
Heavy Atom Count	45
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1