CID 86280672

Povorcitinib

Structural Information

Molecular Formula
C23H22F5N7O
SMILES
CC1=C(C(=NN1)C)C2=CN(N=C2)C3(CN(C3)C4=C(C=C(C(=C4)F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N
InChI
InChI=1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1
InChIKey
MSGYSFWCPOBHEV-AWEZNQCLSA-N
Compound name
4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

306
Patents

507.1806 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.18788 210.9
[M+Na]+ 530.16982 214.5
[M+NH4]+ 525.21442 206.8
[M+K]+ 546.14376 209.7
[M-H]- 506.17332 198.8
[M+Na-2H]- 528.15527 208.8
[M]+ 507.18005 206.3
[M]- 507.18115 206.3
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