CID 155792249

Zelasudil

Structural Information

Molecular Formula
C22H21F2N7O
SMILES
CN1C(=NC(=N1)C2=CC=C(C=C2)C(=O)NCC(F)F)NC3=C(C4=C(C=C3)NN=C4)C5CC5
InChI
InChI=1S/C22H21F2N7O/c1-31-22(27-17-9-8-16-15(10-26-29-16)19(17)12-2-3-12)28-20(30-31)13-4-6-14(7-5-13)21(32)25-11-18(23)24/h4-10,12,18H,2-3,11H2,1H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKey
HSZPZEGJQCFGDE-UHFFFAOYSA-N
Compound name
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2-difluoroethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

437.17755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18483 199.2
[M+Na]+ 460.16677 210.5
[M+NH4]+ 455.21137 203.2
[M+K]+ 476.14071 210.0
[M-H]- 436.17027 207.2
[M+Na-2H]- 458.15222 207.1
[M]+ 437.17700 203.6
[M]- 437.17810 203.6
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

patents stripe