CID 508917

2-amino-n-[2-[[(3r)-1-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C26H29F3N6O2
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)CN3CC[C@H](C3)NC(=O)CNC(=O)C4=C(C=CC(=C4)C(F)(F)F)N
InChI
InChI=1S/C26H29F3N6O2/c1-16-22(17(2)35(33-16)20-6-4-3-5-7-20)15-34-11-10-19(14-34)32-24(36)13-31-25(37)21-12-18(26(27,28)29)8-9-23(21)30/h3-9,12,19H,10-11,13-15,30H2,1-2H3,(H,31,37)(H,32,36)/t19-/m1/s1
InChIKey
BGCLEGDIYDGPNH-LJQANCHMSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2304 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23768 220.1
[M+Na]+ 537.21962 224.3
[M-H]- 513.22312 225.9
[M+NH4]+ 532.26422 224.6
[M+K]+ 553.19356 217.9
[M+H-H2O]+ 497.22766 206.8
[M+HCOO]- 559.22860 234.3
[M+CH3COO]- 573.24425 250.5
[M+Na-2H]- 535.20507 214.3
[M]+ 514.22985 214.8
[M]- 514.23095 214.8
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

No patent data available for this compound.