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Chemistry

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Also known as: Abbv105, Elsubrutinib [inn], Abbv-105, Elsubrutinib [usan], 1643570-24-4, (s)-4-(1-acryloylpiperidin-3-yl)-1h-indole-7-carboxamide
Molecular Formula
C17H19N3O2
Molecular Weight
297.35  g/mol
InChI Key
UNHZLHSLZZWMNP-LLVKDONJSA-N
FDA UNII
1487U1Q3IQ

Elsubrutinib
1 2D Structure

Elsubrutinib

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1H-indole-7-carboxamide
2.1.2 InChI
InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
2.1.3 InChI Key
UNHZLHSLZZWMNP-LLVKDONJSA-N
2.1.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)C2=C3C=CNC3=C(C=C2)C(=O)N
2.1.5 Isomeric SMILES
C=CC(=O)N1CCC[C@H](C1)C2=C3C=CNC3=C(C=C2)C(=O)N
2.2 Other Identifiers
2.2.1 UNII
1487U1Q3IQ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Abbv105

2. Elsubrutinib [inn]

3. Abbv-105

4. Elsubrutinib [usan]

5. 1643570-24-4

6. (s)-4-(1-acryloylpiperidin-3-yl)-1h-indole-7-carboxamide

7. 1487u1q3iq

8. 4-[(3s)-1-prop-2-enoylpiperidin-3-yl]-1h-indole-7-carboxamide

9. 1h-indole-7-carboxamide, 4-((3s)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-

10. Starbld0001577

11. Elsubrutinib [usan:inn]

12. Unii-1487u1q3iq

13. Chembl4594348

14. Schembl16337209

15. Gtpl10464

16. Bdbm50557484

17. Who 11113

18. Zinc220885814

19. Hy-109143

20. Cs-0115958

21. Example #30 (s) [wo2014210255a1]

22. 4-((3s)-1-(prop-2-enoyl)-piperidin-3-yl)-1h-indole-7-carboxamide

23. 1953227-31-0

2.4 Create Date
2016-02-23
3 Chemical and Physical Properties
Molecular Weight 297.35 g/mol
Molecular Formula C17H19N3O2
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area79.2
Heavy Atom Count22
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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