CID 516282

Chembl174996

Structural Information

Molecular Formula
C35H45F3N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C35H45F3N4O3/c1-5-42-31(19-28(39-42)17-23-9-11-29(12-10-23)45-34(37)38)24-13-15-40(16-14-24)20-26-21-41(32(33(43)44)35(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32,34H,5,13-17,20-22H2,1-4H3,(H,43,44)/t26-,30+,32-/m0/s1
InChIKey
DYCREHHMIKZXHW-LEFKNYOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(difluoromethoxy)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.34436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35164 251.5
[M+Na]+ 649.33358 251.7
[M-H]- 625.33708 256.1
[M+NH4]+ 644.37818 249.4
[M+K]+ 665.30752 244.7
[M+H-H2O]+ 609.34162 236.7
[M+HCOO]- 671.34256 252.9
[M+CH3COO]- 685.35821 264.2
[M+Na-2H]- 647.31903 236.7
[M]+ 626.34381 245.7
[M]- 626.34491 245.7
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.