Structure

InChI Key QLOOZWWKRKLKMX-UHFFFAOYSA-N
Smile C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O
InChI
InChI=1S/C26H29F2N7.CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H37F2N7O6S2
Molecular Weight 669.78
AlogP 4.26
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 69.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 53779
ChEMBL CHEMBL3181957
EPA CompTox DTXSID5057703
FDA SRS 6RY6V6XM8T
PubChem 6918543
SureChEMBL SCHEMBL2228917