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CAS 1310726-60-3
PharmaCompass
CAS 1310726-60-3
Also known as: Abt-494, 1310726-60-3, Unii-4ra0kn46e0, 4ra0kn46e0, Upadacitinib, abt-494, Upadacitinib (usan/inn)
Molecular Formula
C17H19F3N6O
Molecular Weight
380.375  g/mol
InChI Key
WYQFJHHDOKWSHR-MNOVXSKESA-N
FDA UNII
4RA0KN46E0

1 2D Structure

CAS 1310726-60-3

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
2.1.2 InChI Key
WYQFJHHDOKWSHR-MNOVXSKESA-N
2.1.3 Canonical SMILES
CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
2.1.4 Isomeric SMILES
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
4RA0KN46E0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Abt-494

2. 1310726-60-3

3. Unii-4ra0kn46e0

4. 4ra0kn46e0

5. Upadacitinib, Abt-494

6. Upadacitinib (usan/inn)

7. Upadacitinib [usan:inn]

8. Gtpl9246

9. Schembl9991056

10. Chembl3622821

11. Abt 494

12. Ex-a1628

13. Akos030567686

14. Cs-6150

15. Hy-19569

16. D10994

17. (3s,4r)-3-ethyl-4-(3h-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-n-(2,2,2- Trifluoroethyl)pyrrolidine-1-carboxamide

18. (3s,4r)-3-ethyl-4-(3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-n-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

19. 1-pyrrolidinecarboxamide, 3-ethyl-4-(3h-imidazo(1,2-a)pyrrolo(2,3-e)pyrazin-8-yl)-n-(2,2,2-trifluoroethyl)-, (3s,4r)-

2.4 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 380.375 g/mol
Molecular Formula C17H19F3N6O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass380.157 g/mol
Monoisotopic Mass380.157 g/mol
Topological Polar Surface Area78.3 A^2
Heavy Atom Count27
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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