Seltorexant

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Also known as: 1293281-49-8, Jnj-42847922, [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone, Min-202, Seltorexant [usan], (5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

Molecular Formula

C₂₁H₂₂FN₇O

Molecular Weight

407.4 g/mol

InChI Key

SQOCEMCKYDVLMM-UHFFFAOYSA-N

1 2D Structure

Seltorexant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

2.1.2 InChI

InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3

2.1.3 InChI Key

SQOCEMCKYDVLMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. ((3ar,6as)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

2. Jnj-42847922

3. Methanone, ((3ar,6as)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)-

4. Min-202

2.2.2 Depositor-Supplied Synonyms

1. 1293281-49-8

2. Jnj-42847922

3. [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

4. Min-202

5. Seltorexant [usan]

6. (5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)(2-fluoro-6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

7. Seltorexant (usan/inn)

8. Gtpl9308

9. Schembl1671257

10. Chembl3597971

11. Jnj-922

12. Bdbm118454

13. Ex-a4759

14. Sb19652

15. Jnj42847922

16. Ac-36998

17. Hy-109012

18. Cs-0030510

19. D11269

20. E77321

21. Jnj-42847922jnj-42847922

22. Us8653263, 107

23. ((3ar,6as)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)(2-fluoro- 6-(2h-1,2,3-triazol-2-yl)phenyl)methanone

24. [5-(4,6-dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂FN₇O
Molecular Weight	407.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	407.18698651 g/mol
Monoisotopic Mass	407.18698651 g/mol
Topological Polar Surface Area	80 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1