1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C20H21F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,10-13,16H,8-9H2,1-2H3,(H,24,26)/b11-10+/t16-/m1/s1

2.1.3 InChI Key

UWPFUBNCDABUEE-SIFUEBAJSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Vvd-214

2. 3026500-20-6

3. Vvd-133214

4. Ro7589831

5. Vvd214

6. Gtpl13353

7. Ex-a8890

8. Nsc854461

9. Rg6457

10. Vvd133214

11. Nsc-854461

12. Rg-6457

13. Hy-158116

14. Cs-1047739

15. Ro-7589831

16. H38320

17. (s,e)-n-(1-cyclopropyl-3-(methylsulfonyl)allyl)-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

2.3 Create Date

2024-02-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁F₂N₃O₄S
Molecular Weight	437.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	107
Heavy Atom Count	30
Formal Charge	0
Complexity	731
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

VVD-214

VVD-214

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