CID 505887

(2r)-2-cyclobutyl-2-[(3s,4s)-3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propyl-amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C29H39F2N5O2
SMILES
CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC(=CC=C3)F)[C@H](C4CCC4)C(=O)O)C5=NC=C(C=N5)F
InChI
InChI=1S/C29H39F2N5O2/c1-2-11-36(29-32-15-24(31)16-33-29)25-9-12-34(13-10-25)17-22-18-35(27(28(37)38)20-5-3-6-20)19-26(22)21-7-4-8-23(30)14-21/h4,7-8,14-16,20,22,25-27H,2-3,5-6,9-13,17-19H2,1H3,(H,37,38)/t22-,26+,27+/m0/s1
InChIKey
UZRDOYRGDLVJSR-ZDJNHPEVSA-N
Compound name
(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.3072 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.31448 229.6
[M+Na]+ 550.29642 227.4
[M-H]- 526.29992 234.3
[M+NH4]+ 545.34102 223.3
[M+K]+ 566.27036 224.5
[M+H-H2O]+ 510.30446 208.0
[M+HCOO]- 572.30540 234.0
[M+CH3COO]- 586.32105 251.6
[M+Na-2H]- 548.28187 218.8
[M]+ 527.30665 229.3
[M]- 527.30775 229.3
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.