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CHEMISTRY
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Chemistry

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Also known as: Aficamten [inn], Aficamten [usan], 2364554-48-1, B1i77mh6k1, Chembl4847050, Ck-3773274

Molecular Formula

C₁₈H₁₉N₅O₂

Molecular Weight

337.4 g/mol

InChI Key

IOVAZWDIRCRMTM-OAHLLOKOSA-N

FDA UNII

B1I77MH6K1

1 2D Structure

Aficamten

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1R)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-1-methylpyrazole-4-carboxamide

2.1.2 InChI

InChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1

2.1.3 InChI Key

IOVAZWDIRCRMTM-OAHLLOKOSA-N

2.1.4 Canonical SMILES

CCC1=NC(=NO1)C2=CC3=C(C=C2)C(CC3)NC(=O)C4=CN(N=C4)C

2.1.5 Isomeric SMILES

CCC1=NC(=NO1)C2=CC3=C(C=C2)[C@@H](CC3)NC(=O)C4=CN(N=C4)C

2.2 Other Identifiers

2.2.1 UNII

B1I77MH6K1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Aficamten [inn]

2. Aficamten [usan]

3. 2364554-48-1

4. B1i77mh6k1

5. Chembl4847050

6. Ck-3773274

7. 1h-pyrazole-4-carboxamide, N-((1r)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1h-inden-1-yl)-1-methyl-

8. N-((1r)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1h-inden-1-yl)- 1-methyl-1h-pyrazole-4-carboxamide

9. Unii-b1i77mh6k1

10. Schembl21179170

11. Gtpl11524

12. Ex-a5344

13. Bdbm50575173

14. Ck-274

15. Who 11544

16. Ck3773274

17. Hy-139465

18. Ck-3773274;ck-274

19. Cs-0202223

20. (r)-n-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1h-inden-1-yl)-1-methyl-1h-pyrazole-4-carboxamide

21. N-[(1r)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1h-inden-1-yl]-1-methylpyrazole-4-carboxamide

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉N₅O₂
Molecular Weight	337.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	337.15387487 g/mol
Monoisotopic Mass	337.15387487 g/mol
Topological Polar Surface Area	85.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	490
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