CID 177847604

1-(((1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-3-cyano-4-cyclopropyl-1h-pyrazol-5-yl)carbamoyl)oxy)-2-oxo-2-(phenylthio)ethyl (2s)-2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanoate

Structural Information

Molecular Formula
C33H34ClF3N6O7S
SMILES
CC(C)(C)[C@@H](C(=O)OC(C(=O)SC1=CC=CC=C1)OC(=O)NC2=C(C(=NN2C3=C(C=C(C=N3)C(F)(F)F)Cl)C#N)C4CC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H34ClF3N6O7S/c1-31(2,3)23(40-30(47)50-32(4,5)6)26(44)48-28(27(45)51-19-10-8-7-9-11-19)49-29(46)41-25-22(17-12-13-17)21(15-38)42-43(25)24-20(34)14-18(16-39-24)33(35,36)37/h7-11,14,16-17,23,28H,12-13H2,1-6H3,(H,40,47)(H,41,46)/t23-,28?/m1/s1
InChIKey
BJKRNHRXGBJGKR-YFIOFSHDSA-N
Compound name
[1-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-cyclopropylpyrazol-5-yl]carbamoyloxy]-2-oxo-2-phenylsulfanylethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.18506 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.19234 251.3
[M+Na]+ 773.17428 257.7
[M-H]- 749.17778 255.3
[M+NH4]+ 768.21888 243.9
[M+K]+ 789.14822 251.5
[M+H-H2O]+ 733.18232 238.2
[M+HCOO]- 795.18326 250.0
[M+CH3COO]- 809.19891 282.0
[M+Na-2H]- 771.15973 248.6
[M]+ 750.18451 255.4
[M]- 750.18561 255.4
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.