CID 46202416

1227163-84-9

Structural Information

Molecular Formula
C24H16F3N5
SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5
InChI
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
InChIKey
MRXBCEQZNKUUIP-DEOSSOPVSA-N
Compound name
(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

106
Patents

431.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14305 202.5
[M+Na]+ 454.12499 213.1
[M-H]- 430.12849 207.7
[M+NH4]+ 449.16959 210.1
[M+K]+ 470.09893 202.9
[M+H-H2O]+ 414.13303 186.4
[M+HCOO]- 476.13397 217.0
[M+CH3COO]- 490.14962 210.1
[M+Na-2H]- 452.11044 203.8
[M]+ 431.13522 198.6
[M]- 431.13632 198.6
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.