CID 67411502

Emprumapimod

Structural Information

Molecular Formula
C24H29F2N5O3
SMILES
CC(C)CN1C2=CC(=C(C=C2C=N1)OC3=C(C=C(C=C3)F)F)C(=O)N[C@@H](CCN(C)C)C(=O)N
InChI
InChI=1S/C24H29F2N5O3/c1-14(2)13-31-20-11-17(24(33)29-19(23(27)32)7-8-30(3)4)22(9-15(20)12-28-31)34-21-6-5-16(25)10-18(21)26/h5-6,9-12,14,19H,7-8,13H2,1-4H3,(H2,27,32)(H,29,33)/t19-/m0/s1
InChIKey
JOOOJNJPZINWHM-IBGZPJMESA-N
Compound name
N-[(2S)-1-amino-4-(dimethylamino)-1-oxobutan-2-yl]-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

473.22385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.23113 209.7
[M+Na]+ 496.21307 216.5
[M+NH4]+ 491.25767 211.8
[M+K]+ 512.18701 214.7
[M-H]- 472.21657 209.3
[M+Na-2H]- 494.19852 211.6
[M]+ 473.22330 209.8
[M]- 473.22440 209.8
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