CID 118796518

1-(3-((4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoyl)amino)-5-(trifluoromethyl)phenyl)-1h-imidazole-4-carboxylic acid

Structural Information

Molecular Formula
C28H20F3N7O3
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C(=O)O)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C28H20F3N7O3/c1-16-4-5-17(9-23(16)37-27-33-8-6-22(36-27)18-3-2-7-32-13-18)25(39)35-20-10-19(28(29,30)31)11-21(12-20)38-14-24(26(40)41)34-15-38/h2-15H,1H3,(H,35,39)(H,40,41)(H,33,36,37)
InChIKey
UOTFILZVVPQYTQ-UHFFFAOYSA-N
Compound name
1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

559.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.16524 221.4
[M+Na]+ 582.14718 231.9
[M+NH4]+ 577.19178 221.9
[M+K]+ 598.12112 229.3
[M-H]- 558.15068 223.0
[M+Na-2H]- 580.13263 229.4
[M]+ 559.15741 222.8
[M]- 559.15851 222.8
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