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Also known as: Ck-2127107, 1345410-31-2, Reldesemtiv [usan], 4s0hbyw6qe, Reldesemtiv (usan), 1-[2-({[trans-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methyl}amino)pyrimidin-5-yl]-1h-pyrrole-3- carboxamide

Molecular Formula

C₁₉H₁₈F₂N₆O

Molecular Weight

384.4 g/mol

InChI Key

MQXWPWOCXGARRK-UHFFFAOYSA-N

FDA UNII

4S0HBYW6QE

Reldesemtiv is under investigation in clinical trial NCT03160898 (A Study to Evaluate Efficacy, Safety and Tolerability of CK-2127107 in Patients With Amyotrophic Lateral Sclerosis (ALS)).

1 2D Structure

Reldesemtiv

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-[[3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide

2.1.2 InChI

InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)

2.1.3 InChI Key

MQXWPWOCXGARRK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(CC1(CNC2=NC=C(C=N2)N3C=CC(=C3)C(=O)N)C4=C(C=CC=N4)F)F

2.2 Other Identifiers

2.2.1 UNII

4S0HBYW6QE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2-((3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl)methylamino)pyrimidin-5-yl)pyrrole-3-carboxamide

2. Ck-2127107

2.3.2 Depositor-Supplied Synonyms

1. Ck-2127107

2. 1345410-31-2

3. Reldesemtiv [usan]

4. 4s0hbyw6qe

5. Reldesemtiv (usan)

6. 1-[2-({[trans-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methyl}amino)pyrimidin-5-yl]-1h-pyrrole-3- Carboxamide

7. 1-[2-[[3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide

8. 1h-pyrrole-3-carboxamide, 1-(2-(((trans-3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl)methyl)amino)-5-pyrimidinyl)-

9. Unii-4s0hbyw6qe

10. Reldesemtiv [inn]

11. Schembl2566240

12. Chembl4297600

13. Schembl12288022

14. Schembl17584804

15. Gtpl11801

16. Ck-107

17. Db15256

18. Ck2127107

19. Hy-109121

20. Cs-0078343

21. J3.610.548h

22. D11363

23. 1-(2-(((trans-3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl)methyl)amino)-5-pyrimidinyl)- 1h-pyrrole-3-carboxamide

24. 1-(2-(((trans-3-fluoro-1-(3-fluoropyridin-2-yl)cyclobutyl)methyl)amino)pyrimidin-5-yl)-1h-pyrrole-3-carboxamide

25. 1-[2-[[[3alpha-fluoro-1beta-(3-fluoro-2-pyridyl)cyclobutane-1-yl]methyl]amino]pyrimidine-5-yl]-1h-pyrrole-3-carboxamide

26. 1-[2-[[[trans-3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]amino]-5-pyrimidinyl]-1h-pyrrole-3-carboxamide

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈F₂N₆O
Molecular Weight	384.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	384.15101554 g/mol
Monoisotopic Mass	384.15101554 g/mol
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	553
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1