CID 92135967

Anizatrectinib

Structural Information

Molecular Formula
C29H32FN7O2
SMILES
CC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=CC=C5)F)CCOC
InChI
InChI=1S/C29H32FN7O2/c1-19-27(22-15-31-20(2)32-16-22)35-37(24-10-5-4-6-11-24)28(19)34-29(38)33-26-18-36(12-13-39-3)17-25(26)21-8-7-9-23(30)14-21/h4-11,14-16,25-26H,12-13,17-18H2,1-3H3,(H2,33,34,38)/t25-,26+/m0/s1
InChIKey
BGKSBHPSVMJTFL-IZZNHLLZSA-N
Compound name
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(2-methylpyrimidin-5-yl)-2-phenylpyrazol-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

253
Patents

529.26013 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.26741 230.2
[M+Na]+ 552.24935 242.2
[M+NH4]+ 547.29395 233.4
[M+K]+ 568.22329 238.9
[M-H]- 528.25285 236.0
[M+Na-2H]- 550.23480 238.0
[M]+ 529.25958 233.2
[M]- 529.26068 233.2
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