CID 46219922

N-[((1r,4s,6r)-3-{[6-methyl-3-(2-pyrimidinyl)-2-pyridinyl]carbonyl}-3-azabicyclo[4.1.0]hept-4-yl)methyl]-5-(trifluoromethyl)-2-pyridinamine

Structural Information

Molecular Formula
C24H23F3N6O
SMILES
CC1=NC(=C(C=C1)C2=NC=CC=N2)C(=O)N3C[C@@H]4C[C@@H]4C[C@H]3CNC5=NC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C24H23F3N6O/c1-14-3-5-19(22-28-7-2-8-29-22)21(32-14)23(34)33-13-16-9-15(16)10-18(33)12-31-20-6-4-17(11-30-20)24(25,26)27/h2-8,11,15-16,18H,9-10,12-13H2,1H3,(H,30,31)/t15-,16+,18+/m1/s1
InChIKey
IGHIQKCJTJNIFY-RYRKJORJSA-N
Compound name
(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

468.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.19582 222.8
[M+Na]+ 491.17776 231.1
[M-H]- 467.18126 225.1
[M+NH4]+ 486.22236 219.8
[M+K]+ 507.15170 220.4
[M+H-H2O]+ 451.18580 207.0
[M+HCOO]- 513.18674 231.3
[M+CH3COO]- 527.20239 226.6
[M+Na-2H]- 489.16321 223.2
[M]+ 468.18799 219.1
[M]- 468.18909 219.1
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