CID 15958917

1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[5-chloro-7-(4-methylpyrazol-1-yl)-1h-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C25H23ClN6O3
SMILES
C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=C(C=C4N5C=C(C=N5)C)Cl
InChI
InChI=1S/C25H23ClN6O3/c1-15-11-28-32(13-15)19-10-20(26)29-21-18(12-27-22(19)21)23(33)25(35)30-8-9-31(16(2)14-30)24(34)17-6-4-3-5-7-17/h3-7,10-13,16,27H,8-9,14H2,1-2H3/t16-/m1/s1
InChIKey
BLIDFYZCFRPKHE-MRXNPFEDSA-N
Compound name
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[5-chloro-7-(4-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.152 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.15928 214.7
[M+Na]+ 513.14122 222.3
[M-H]- 489.14472 220.7
[M+NH4]+ 508.18582 217.7
[M+K]+ 529.11516 214.4
[M+H-H2O]+ 473.14926 202.3
[M+HCOO]- 535.15020 220.0
[M+CH3COO]- 549.16585 220.6
[M+Na-2H]- 511.12667 208.2
[M]+ 490.15145 215.8
[M]- 490.15255 215.8
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

No patent data available for this compound.