CID 134480550

Emzeltrectinib

Structural Information

Molecular Formula
C17H15F3N6O
SMILES
C1[C@@H](CN([C@H]1C2=C(C=CC(=C2)F)F)C3=NC4=C(C(=NN4C=C3)N)C(=O)N)F
InChI
InChI=1S/C17H15F3N6O/c18-8-1-2-11(20)10(5-8)12-6-9(19)7-25(12)13-3-4-26-17(23-13)14(16(22)27)15(21)24-26/h1-5,9,12H,6-7H2,(H2,21,24)(H2,22,27)/t9-,12+/m0/s1
InChIKey
YFTARXQOKASKBW-JOYOIKCWSA-N
Compound name
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

376.12595 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13323 181.5
[M+Na]+ 399.11517 190.4
[M+NH4]+ 394.15977 184.9
[M+K]+ 415.08911 189.6
[M-H]- 375.11867 180.9
[M+Na-2H]- 397.10062 184.7
[M]+ 376.12540 182.0
[M]- 376.12650 182.0
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