CID 5276941

(2r)-3-cyclobutyl-2-[(4s)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

Structural Information

Molecular Formula
C31H40FN5O2
SMILES
CC1=CC(=NC2=C(C=NN12)C3CCN(CC3)CC4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](CC6CCC6)C(=O)O)C
InChI
InChI=1S/C31H40FN5O2/c1-20-13-21(2)37-30(34-20)27(16-33-37)23-9-11-35(12-10-23)17-25-18-36(29(31(38)39)14-22-5-3-6-22)19-28(25)24-7-4-8-26(32)15-24/h4,7-8,13,15-16,22-23,25,28-29H,3,5-6,9-12,14,17-19H2,1-2H3,(H,38,39)/t25?,28-,29-/m1/s1
InChIKey
DGTIAKQTRLSQQA-YLOCQQLVSA-N
Compound name
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.3166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.32388 231.2
[M+Na]+ 556.30582 232.4
[M-H]- 532.30932 237.3
[M+NH4]+ 551.35042 226.7
[M+K]+ 572.27976 227.7
[M+H-H2O]+ 516.31386 212.1
[M+HCOO]- 578.31480 235.2
[M+CH3COO]- 592.33045 233.7
[M+Na-2H]- 554.29127 218.8
[M]+ 533.31605 234.2
[M]- 533.31715 234.2
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.