CID 133082658

Lenacapavir

Structural Information

Molecular Formula
C39H32ClF10N7O5S2
SMILES
CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)(F)F)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)(F)F)S(=O)(=O)C
InChI
InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
InChIKey
BRYXUCLEHAUSDY-WEWMWRJBSA-N
Compound name
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

36
References

638
Patents

967.1435 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.15078 272.1
[M+Na]+ 990.13272 287.4
[M-H]- 966.13622 268.7
[M+NH4]+ 985.17732 276.1
[M+K]+ 1006.1067 271.3
[M+H-H2O]+ 950.14076 254.9
[M+HCOO]- 1012.1417 277.0
[M+CH3COO]- 1026.1574 301.0
[M+Na-2H]- 988.11817 274.3
[M]+ 967.14295 298.1
[M]- 967.14405 298.1
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

patents stripe