7KS

(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione



Chemical Component Summary

Name(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Identifiers(5~{R},11~{R})-11-[(1-azanyl-4-fluoranyl-isoquinolin-6-yl)amino]-7-[2,2-bis(fluoranyl)ethoxy]-16-cyclopropylsulfonyl-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1^{6,10}]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
FormulaC34 H34 F3 N5 O5 S
Molecular Weight681.724
TypeNON-POLYMER
Isomeric SMILESC[C@@H]1CC(=O)Nc2ccc(c(c2)CN(C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6
InChIInChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
InChIKeyUWAQLEGUXYPPDC-ZUQCGGBESA-N

Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count2
Bond Count87
Aromatic Bond Count23

Related Resource References

Resource NameReference
Pharos CHEMBL3898956
PubChem 86344699
ChEMBL CHEMBL3898956