CID 15958175

(3r)-3-[[7-cyclohexyl-5-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenyl-butanoic acid

Structural Information

Molecular Formula
C29H28F2N4O3
SMILES
C1CCC(CC1)C2=CC(=NC3=C(C=NN23)C(=O)N[C@H](CC4=CC=CC=C4)CC(=O)O)C5=C(C=C(C=C5)F)F
InChI
InChI=1S/C29H28F2N4O3/c30-20-11-12-22(24(31)14-20)25-16-26(19-9-5-2-6-10-19)35-28(34-25)23(17-32-35)29(38)33-21(15-27(36)37)13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,14,16-17,19,21H,2,5-6,9-10,13,15H2,(H,33,38)(H,36,37)/t21-/m1/s1
InChIKey
DRECWRODTMQAHP-OAQYLSRUSA-N
Compound name
(3R)-3-[[7-cyclohexyl-5-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.21295 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22023 222.7
[M+Na]+ 541.20217 226.2
[M-H]- 517.20567 227.9
[M+NH4]+ 536.24677 224.9
[M+K]+ 557.17611 218.3
[M+H-H2O]+ 501.21021 208.1
[M+HCOO]- 563.21115 232.9
[M+CH3COO]- 577.22680 227.0
[M+Na-2H]- 539.18762 218.4
[M]+ 518.21240 218.2
[M]- 518.21350 218.2
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

No patent data available for this compound.