CID 138059678

N-[(1r)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2r,4s)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Structural Information

Molecular Formula
C41H36ClF8N7O5S2
SMILES
CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)F)NS(=O)(=O)C4CC4)[C@@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@@H]8C[C@@H]8C7(F)F)C(=N6)C(F)F)S(=O)(=O)C
InChI
InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m1/s1
InChIKey
CPCUUUACFKQOHY-IUAQSZDVSA-N
Compound name
N-[(1R)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.17804 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.18532 261.1
[M+Na]+ 980.16726 275.7
[M-H]- 956.17076 259.0
[M+NH4]+ 975.21186 265.4
[M+K]+ 996.14120 261.9
[M+H-H2O]+ 940.17530 239.7
[M+HCOO]- 1002.1762 266.5
[M+CH3COO]- 1016.1919 268.9
[M+Na-2H]- 978.15271 266.7
[M]+ 957.17749 287.7
[M]- 957.17859 287.7
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.