CID 67286591

Pimodivir

Structural Information

Molecular Formula
C20H19F2N5O2
SMILES
C1CC2CCC1[C@@H]([C@H]2NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)F)C(=O)O
InChI
InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1
InChIKey
JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Compound name
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

550
Patents

399.1507 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15798 181.6
[M+Na]+ 422.13992 191.9
[M+NH4]+ 417.18452 187.8
[M+K]+ 438.11386 187.7
[M-H]- 398.14342 179.0
[M+Na-2H]- 420.12537 180.0
[M]+ 399.15015 181.9
[M]- 399.15125 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe