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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: 2489404-97-7, 82ttg6wr6b, Unii-82ttg6wr6b, 1,2,5-thiadiazolidin-3-one, 5-((7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide, 5-{(7r)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, 1,2,5-thiadiazolidin-3-one, 5-[(7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-[(3-methylbutyl)amino]-2-naphthalenyl]-, 1,1-dioxide

Molecular Formula

C₁₇H₂₄FN₃O₄S

Molecular Weight

385.5 g/mol

InChI Key

DVFCRTGTEXUFIN-GFCCVEGCSA-N

FDA UNII

82TTG6WR6B

1 2D Structure

ABBV-CLS-484

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

2.1.2 InChI

InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1

2.1.3 InChI Key

DVFCRTGTEXUFIN-GFCCVEGCSA-N

2.1.4 Canonical SMILES

CC(C)CCNC1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O

2.1.5 Isomeric SMILES

CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O

2.2 Other Identifiers

2.2.1 UNII

82TTG6WR6B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2489404-97-7

2. 82ttg6wr6b

3. Unii-82ttg6wr6b

4. 1,2,5-thiadiazolidin-3-one, 5-((7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-((3-methylbutyl)amino)-2-naphthalenyl)-, 1,1-dioxide

5. 5-{(7r)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

6. 1,2,5-thiadiazolidin-3-one, 5-[(7r)-1-fluoro-5,6,7,8-tetrahydro-3-hydroxy-7-[(3-methylbutyl)amino]-2-naphthalenyl]-, 1,1-dioxide

7. Abbv Cls 484

8. Chembl5095164

9. Schembl22412456

10. Gtpl11968

11. Glxc-26750

12. Abbv Cls 484 [who-dd]

13. Ex-a6179

14. Nsc841801

15. Nsc-841801

16. 5-[(3r)-5-fluoro-7-hydroxy-3-(isopentylamino)tetralin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

17. Ms-26356

18. Hy-145923

19. Cs-0435243

20. F89382

21. (r)-5-(1-fluoro-3-hydroxy-7-(isopentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide

22. M5r

2.4 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄FN₃O₄S
Molecular Weight	385.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	26
Formal Charge	0
Complexity	624
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