CID 516182

Chembl172019

Structural Information

Molecular Formula
C34H42F4N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(F)(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C34H42F4N4O2/c1-4-42-31(18-29(39-42)16-23-8-10-27(11-9-23)34(36,37)38)24-12-14-40(15-13-24)19-26-20-41(32(22(2)3)33(43)44)21-30(26)25-6-5-7-28(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,43,44)/t26-,30+,32+/m0/s1
InChIKey
GXTJLZJFVRBENE-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3244 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.33168 248.4
[M+Na]+ 637.31362 249.6
[M-H]- 613.31712 251.8
[M+NH4]+ 632.35822 246.9
[M+K]+ 653.28756 241.3
[M+H-H2O]+ 597.32166 232.8
[M+HCOO]- 659.32260 249.0
[M+CH3COO]- 673.33825 261.8
[M+Na-2H]- 635.29907 233.1
[M]+ 614.32385 240.0
[M]- 614.32495 240.0
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

No patent data available for this compound.