Chemical Component Summary

Name(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
Identifiers(3S,4S,5R)-3-[[3-[2,2-bis(fluoranyl)ethyl]-1H-indol-5-yl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol
FormulaC27 H34 F2 N2 O3 S
Molecular Weight504.632
TypeNON-POLYMER
Isomeric SMILESCC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F
InChIInChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1
InChIKeyOOZZVYSXZBAROL-PSUQPPDWSA-N

Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count3
Bond Count72
Aromatic Bond Count16

Related Resource References

Resource NameReference
Pharos CHEMBL2047898
PubChem 57387067
ChEMBL CHEMBL2047898