CID 471312

(4r,5r,6r)-4-[2-(3,4-difluorophenyl)ethyl]-6-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,3-bis(1h-indazol-5-ylmethyl)hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C35H30F4N6O2
SMILES
C1=CC(=C(C=C1CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC6=C(C=C5)NN=C6)CC7=CC(=C(C=C7)F)F)O)F)F
InChI
InChI=1S/C35H30F4N6O2/c36-26-6-1-20(13-28(26)38)5-10-32-34(46)33(15-21-2-7-27(37)29(39)14-21)45(19-23-4-9-31-25(12-23)17-41-43-31)35(47)44(32)18-22-3-8-30-24(11-22)16-40-42-30/h1-4,6-9,11-14,16-17,32-34,46H,5,10,15,18-19H2,(H,40,42)(H,41,43)/t32-,33-,34-/m1/s1
InChIKey
ILHQSGGTUOBRPK-CKOYEXALSA-N
Compound name
(4R,5R,6R)-4-[2-(3,4-difluorophenyl)ethyl]-6-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,3-bis(1H-indazol-5-ylmethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.23663 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.24391 255.5
[M+Na]+ 665.22585 264.9
[M-H]- 641.22935 258.7
[M+NH4]+ 660.27045 251.7
[M+K]+ 681.19979 250.4
[M+H-H2O]+ 625.23389 238.0
[M+HCOO]- 687.23483 258.7
[M+CH3COO]- 701.25048 257.1
[M+Na-2H]- 663.21130 245.8
[M]+ 642.23608 252.1
[M]- 642.23718 252.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.