CID 163303906

Jab-2485

Structural Information

Molecular Formula
C25H28ClF2N5O2
SMILES
C[C@@H]1C[C@](CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=NC(=C(C(=C3)C)F)NC4=NNC(=C4)C)C(=O)O
InChI
InChI=1S/C25H28ClF2N5O2/c1-14-9-18(29-23(21(14)27)30-20-10-15(2)31-32-20)12-25(24(34)35)7-8-33(16(3)11-25)13-17-5-4-6-19(26)22(17)28/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,25-/m1/s1
InChIKey
CEONSWRDFKMFNM-PUAOIOHZSA-N
Compound name
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

503.18997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.19725 219.7
[M+Na]+ 526.17919 230.9
[M+NH4]+ 521.22379 223.9
[M+K]+ 542.15313 224.2
[M-H]- 502.18269 221.2
[M+Na-2H]- 524.16464 225.1
[M]+ 503.18942 221.7
[M]- 503.19052 221.7
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