CID 137543908

Nelutroctiv

Structural Information

Molecular Formula
C24H22F5N3O4S
SMILES
CS(=O)(=O)C1=CN=CC(=C1)C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C(=O)N[C@H](C4CC4)C5=CC(=C(C=C5F)C(F)(F)F)F
InChI
InChI=1S/C24H22F5N3O4S/c1-37(35,36)14-4-13(9-30-10-14)23(34)32-19-5-12(19)6-20(32)22(33)31-21(11-2-3-11)15-7-18(26)16(8-17(15)25)24(27,28)29/h4,7-12,19-21H,2-3,5-6H2,1H3,(H,31,33)/t12-,19-,20-,21-/m1/s1
InChIKey
BDIJXTIDFAIBQF-OOCUOIDPSA-N
Compound name
(1R,3R,5R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

543.1251 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.13238 191.1
[M+Na]+ 566.11432 194.2
[M+NH4]+ 561.15892 192.2
[M+K]+ 582.08826 196.0
[M-H]- 542.11782 196.1
[M+Na-2H]- 564.09977 194.8
[M]+ 543.12455 194.0
[M]- 543.12565 194.0
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