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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 2159103-66-7, Navocaftor [inn], Navocaftor [usan], Glpg3067, Abbv-3067, Unii-w2f2xu189o

Molecular Formula

C₁₅H₁₁F₃N₄O₅S

Molecular Weight

416.3 g/mol

InChI Key

WOXOLLSAICIZNO-UHFFFAOYSA-N

FDA UNII

W2F2XU189O

1 2D Structure

Navocaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-[3-amino-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-2-yl]-1,3,4-oxadiazol-2-yl]methanol

2.1.2 InChI

InChI=1S/C15H11F3N4O5S/c16-15(17,18)27-8-1-3-9(4-2-8)28(24,25)10-5-11(19)13(20-6-10)14-22-21-12(7-23)26-14/h1-6,23H,7,19H2

2.1.3 InChI Key

WOXOLLSAICIZNO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)C2=CC(=C(N=C2)C3=NN=C(O3)CO)N

2.2 Other Identifiers

2.2.1 UNII

W2F2XU189O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2159103-66-7

2. Navocaftor [inn]

3. Navocaftor [usan]

4. Glpg3067

5. Abbv-3067

6. Unii-w2f2xu189o

7. W2f2xu189o

8. Navocaftor [usan:inn]

9. Glpg-3067

10. Who 11090

11. 1,3,4-oxadiazole-2-methanol, 5-(3-amino-5-((4-(trifluoromethoxy)phenyl)sulfonyl)-2-pyridinyl)-

12. (5-(3-amino-5-((4-(trifluoromethoxy)phenyl)sulfonyl)pyridin-2-yl)-1,3,4-oxadiazol-2-yl)methanol

13. [5-[3-amino-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-2-yl]-1,3,4-oxadiazol-2-yl]methanol

14. Chembl4802150

15. Schembl19666838

16. Woxollsaicizno-uhfffaoysa-n

17. Akos040757366

18. Da-56020

19. Ms-27234

20. Hy-109152

21. Cs-0116061

22. G18325

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁F₃N₄O₅S
Molecular Weight	416.3 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	150
Heavy Atom Count	28
Formal Charge	0
Complexity	624
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