CID 129278694

Ketohexokinase inhibitor 1

Structural Information

Molecular Formula
C16H19F3N4O2
SMILES
C[C@H]1CCN1C2=NC(=CC(=N2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F
InChI
InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1
InChIKey
MDUYWDNWFXSMJJ-OFLUOSHYSA-N
Compound name
2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

52
Patents

356.146 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15328 191.2
[M+Na]+ 379.13522 195.1
[M+NH4]+ 374.17982 191.1
[M+K]+ 395.10916 195.7
[M-H]- 355.13872 191.0
[M+Na-2H]- 377.12067 190.8
[M]+ 356.14545 191.1
[M]- 356.14655 191.1
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