CID 171074967

Loxo-435

Structural Information

Molecular Formula
C23H22ClFN8O2
SMILES
CC1=C(N=NN1C2CCN(CC2)C#N)C3=CN4C(=C(C=N4)Cl)C(=C3)O[C@H](CO)C5=NC=C(C=C5)F
InChI
InChI=1S/C23H22ClFN8O2/c1-14-22(29-30-33(14)17-4-6-31(13-26)7-5-17)15-8-20(23-18(24)10-28-32(23)11-15)35-21(12-34)19-3-2-16(25)9-27-19/h2-3,8-11,17,21,34H,4-7,12H2,1H3/t21-/m1/s1
InChIKey
OYUCEQFRNJABJW-OAQYLSRUSA-N
Compound name
4-[4-[3-chloro-4-[(1S)-1-(5-fluoropyridin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.15384 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16112 204.2
[M+Na]+ 519.14306 213.9
[M-H]- 495.14656 203.2
[M+NH4]+ 514.18766 204.4
[M+K]+ 535.11700 203.4
[M+H-H2O]+ 479.15110 182.5
[M+HCOO]- 541.15204 205.7
[M+CH3COO]- 555.16769 207.7
[M+Na-2H]- 517.12851 199.0
[M]+ 496.15329 199.7
[M]- 496.15439 199.7
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.