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Also known as: 1970972-74-7, Danicamtiv [inn], Danicamtiv [usan], Myk-491, Sar440181, 7b2cs922hi

Molecular Formula

C₁₆H₂₀F₃N₅O₄S

Molecular Weight

435.4 g/mol

InChI Key

NREKKBAMVWQRES-MRXNPFEDSA-N

FDA UNII

7B2CS922HI

1 2D Structure

Danicamtiv

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide

2.1.2 InChI

InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1

2.1.3 InChI Key

NREKKBAMVWQRES-MRXNPFEDSA-N

2.1.4 Canonical SMILES

CC(C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C

2.1.5 Isomeric SMILES

C[C@@](C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C

2.2 Other Identifiers

2.2.1 UNII

7B2CS922HI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1970972-74-7

2. Danicamtiv [inn]

3. Danicamtiv [usan]

4. Myk-491

5. Sar440181

6. 7b2cs922hi

7. Myk491

8. Sar-440181

9. 1-piperidinecarboxamide, 4-((1r)-1-((3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl)sulfonyl)-1-fluoroethyl)-n-3-isoxazolyl-

10. 4-[(1r)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-n-(1,2-oxazol-3-yl)piperidine-1-carboxamide

11. Danicamtiv (usan/inn)

12. Danicamtiv (myk-491)

13. Unii-7b2cs922hi

14. Chembl4594304

15. Schembl17942536

16. Ex-a5015

17. S9948

18. Who 10942

19. Sar 440181;myk-491

20. Hy-109128

21. Cs-0086762

22. D11824

23. (r)-4-(1-((3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl)sulfonyl)-1-fluoroethyl)-n-(isoxazol-3-yl)piperidine-1-carboxamide

24. 4-((1r)-1-((3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl)sulfonyl)-1-fluoroethyl)-n-(1,2-oxazol-3-yl)piperidine-1-carboxamide

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀F₃N₅O₄S
Molecular Weight	435.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	435.11880980 g/mol
Monoisotopic Mass	435.11880980 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	701
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