CID 5481926

Chembl298143

Structural Information

Molecular Formula
C25H21F2N5O2S
SMILES
CC1=C(SC(=N1)C2=CC=C(C=C2)C#N)C(=O)N[C@H](C)[C@](CN3C=CN=C3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C25H21F2N5O2S/c1-15-22(35-24(30-15)18-5-3-17(12-28)4-6-18)23(33)31-16(2)25(34,13-32-10-9-29-14-32)20-8-7-19(26)11-21(20)27/h3-11,14,16,34H,13H2,1-2H3,(H,31,33)/t16-,25-/m1/s1
InChIKey
ZFDBQWBMZKXSJD-PUAOIOHZSA-N
Compound name
2-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

493.1384 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.14568 221.4
[M+Na]+ 516.12762 231.0
[M-H]- 492.13112 225.3
[M+NH4]+ 511.17222 226.1
[M+K]+ 532.10156 222.7
[M+H-H2O]+ 476.13566 203.3
[M+HCOO]- 538.13660 229.7
[M+CH3COO]- 552.15225 226.4
[M+Na-2H]- 514.11307 215.7
[M]+ 493.13785 217.8
[M]- 493.13895 217.8
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.