CID 46843057

Afuresertib

Structural Information

Molecular Formula
C18H17Cl2FN4OS
SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl
InChI
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
InChIKey
AFJRDFWMXUECEW-LBPRGKRZSA-N
Compound name
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

2629
Patents

426.0484 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05568 194.8
[M+Na]+ 449.03762 206.5
[M+NH4]+ 444.08222 201.0
[M+K]+ 465.01156 200.9
[M-H]- 425.04112 198.0
[M+Na-2H]- 447.02307 200.7
[M]+ 426.04785 198.1
[M]- 426.04895 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe