CID 134609793

Safimaltib

Structural Information

Molecular Formula
C20H11F6N5O2
SMILES
C1=CC2=C(C=CNC2=O)C(=C1)N3C(=C(C=N3)C(=O)NC4=CC(=NC=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H11F6N5O2/c21-19(22,23)15-8-10(4-6-27-15)30-18(33)13-9-29-31(16(13)20(24,25)26)14-3-1-2-12-11(14)5-7-28-17(12)32/h1-9H,(H,28,32)(H,27,30,33)
InChIKey
APWRZPQBPCAXFP-UHFFFAOYSA-N
Compound name
1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35434
Patents

467.0817 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.08898 189.4
[M+Na]+ 490.07092 195.4
[M+NH4]+ 485.11552 189.3
[M+K]+ 506.04486 193.7
[M-H]- 466.07442 184.0
[M+Na-2H]- 488.05637 192.0
[M]+ 467.08115 188.2
[M]- 467.08225 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe