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CHEMISTRY
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DEVELOPMENTS

2 Drugs in Development

2 Drugs in Development

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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

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 Formula	C₁₇H₁₉N₃O₂
Molecular Weight	297.35 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.2
Heavy Atom Count	22
Formal Charge	0
Complexity	465
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