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Chemistry

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Also known as: D9-ivacaftor, Ivacaftor d9, Ivacaftor-d9, Sha6u5fjzl, 1413431-07-8, Deutivacaftor [usan]

Molecular Formula

C₂₄H₂₈N₂O₃

Molecular Weight

401.5 g/mol

InChI Key

PURKAOJPTOLRMP-ASMGOKTBSA-N

FDA UNII

SHA6U5FJZL

Deutivacaftor is under investigation in clinical trial NCT03227471 (A Study of VX-445 in Healthy Subjects and Subjects With Cystic Fibrosis).

1 2D Structure

Deutivacaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3

2.1.3 InChI Key

PURKAOJPTOLRMP-ASMGOKTBSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]

2.2 Other Identifiers

2.2.1 UNII

SHA6U5FJZL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D9-ivacaftor

2. Ivacaftor D9

3. Ivacaftor-d9

4. Sha6u5fjzl

5. 1413431-07-8

6. Deutivacaftor [usan]

7. Ctp-656

8. Vx-561

9. N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1h-quinoline-3-carboxamide

10. Unii-sha6u5fjzl

11. Deutivacaftor [inn]

12. Deutivacaftor (usan/inn)

13. Deutivacaftor [who-dd]

14. Chembl4297603

15. Schembl15504743

16. Hy-13017s

17. Who 10704

18. Db15141

19. Cs-0068247

20. D11423

21. 3-quinolinecarboxamide, N-(2-(1,1-dimethylethyl)-4-(1,1-di(methyl-d3)ethyl- 2,2,2-d3)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-

22. N-(2-tert-butyl-5-hydroxy-4-(2-(2h3)methyl(1,1,1,3,3,3-2h6)propan-2-yl)phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

2.4 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₈N₂O₃
Molecular Weight	401.5 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	401.26648347 g/mol
Monoisotopic Mass	401.26648347 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	671
Isotope Atom Count	9
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