CID 516265

(2r)-2-[(3s,4s)-3-({4-[1-ethyl-3-(3-ethynylbenzyl)-1h-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C36H45FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC=C2)C#C)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/C36H45FN4O2/c1-6-25-10-8-11-26(18-25)19-31-21-33(41(7-2)38-31)27-14-16-39(17-15-27)22-29-23-40(34(35(42)43)36(3,4)5)24-32(29)28-12-9-13-30(37)20-28/h1,8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,2-5H3,(H,42,43)/t29-,32+,34-/m0/s1
InChIKey
CZDWYPZSCKAWIS-PMMLCMNPSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-ethynylphenyl)methyl]pyrazol-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

584.35266 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.35994 241.9
[M+Na]+ 607.34188 245.2
[M-H]- 583.34538 244.0
[M+NH4]+ 602.38648 240.5
[M+K]+ 623.31582 233.7
[M+H-H2O]+ 567.34992 222.1
[M+HCOO]- 629.35086 241.2
[M+CH3COO]- 643.36651 257.7
[M+Na-2H]- 605.32733 227.6
[M]+ 584.35211 230.8
[M]- 584.35321 230.8
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.