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

307
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 209.7
[M+Na]+ 530.16982 217.0
[M-H]- 506.17332 207.2
[M+NH4]+ 525.21442 207.2
[M+K]+ 546.14376 213.3
[M+H-H2O]+ 490.17786 184.1
[M+HCOO]- 552.17880 214.7
[M+CH3COO]- 566.19445 249.1
[M+Na-2H]- 528.15527 202.6
[M]+ 507.18005 207.8
[M]- 507.18115 207.8
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