(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]

C185H205F8N25O28S7 — CID 157388142

IUPAC(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]
SMILESCCCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCOCC3)CN21.CCS(=O)(=O)CC(C)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCO3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(COC3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cn2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c4c3CC4)CC3(COC3)CN21.COc1cc(/C=C2\CC3(CCOC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC3(CSC3)CN3C2=NOC3(CC(C)S(C)(=O)=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C33H39FN4O5S.C31H33F3N4O4S2.C31H35FN4O5S.C30H32FN5O4S.2C30H33FN4O5S/c1-4-16-44(39,40)17-13-33(27-6-8-28(34)9-7-27)38-22-32(11-14-42-15-12-32)20-26(31(38)36-43-33)18-25-5-10-29(30(19-25)41-3)37-21-24(2)35-23-37;1-20-15-37(19-35-20)26-10-5-22(12-27(26)41-3)11-23-14-29(17-43-18-29)16-38-28(23)36-42-30(38,13-21(2)44(4,39)40)24-6-8-25(9-7-24)31(32,33)34;1-5-42(37,38)18-21(2)31(25-7-9-26(32)10-8-25)36-19-30(12-13-40-30)16-24(29(36)34-41-31)14-23-6-11-27(28(15-23)39-4)35-17-22(3)33-20-35;1-3-41(37,38)11-10-30(27-9-5-23(31)14-32-27)36-16-29(17-39-18-29)13-22(28(36)34-40-30)12-21-4-8-26(25-7-6-24(21)25)35-15-20(2)33-19-35;1-21-17-34(20-32-21)26-9-4-22(15-27(26)38-2)14-23-16-29(10-12-39-19-29)18-35-28(23)33-40-30(35,11-13-41(3,36)37)24-5-7-25(31)8-6-24;1-4-41(36,37)12-11-30(24-6-8-25(31)9-7-24)35-17-29(18-39-19-29)15-23(28(35)33-40-30)13-22-5-10-26(27(14-22)38-3)34-16-21(2)32-20-34/h5-10,18-19,21,23H,4,11-17,20,22H2,1-3H3;5-12,15,19,21H,13-14,16-18H2,1-4H3;6-11,14-15,17,20-21H,5,12-13,16,18-19H2,1-4H3;4-5,8-9,12,14-15,19H,3,6-7,10-11,13,16-18H2,1-2H3;4-9,14-15,17,20H,10-13,16,18-19H2,1-3H3;5-10,13-14,16,20H,4,11-12,15,17-19H2,1-3H3/b26-18+;23-11+;24-14+;22-12+;23-14+;23-13+
InChIKeyBLRFTRBARBBUSG-UFKRSWLWSA-N
MW3603.27 g/mol
LogP29.37
Rot. Bonds46

About (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]

(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] (PubChem CID 157388142) has the molecular formula C185H205F8N25O28S7 and a molecular weight of 3603.27 g/mol. Its IUPAC name is (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane].

Molecular Properties

Compound Name(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]
PubChem CID157388142
Molecular FormulaC185H205F8N25O28S7
Molecular Weight3603.27 g/mol
Exact Mass3600.33
IUPAC Name(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]
SMILESCCCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCOCC3)CN21.CCS(=O)(=O)CC(C)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCO3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(COC3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cn2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c4c3CC4)CC3(COC3)CN21.COc1cc(/C=C2\CC3(CCOC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC3(CSC3)CN3C2=NOC3(CC(C)S(C)(=O)=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C33H39FN4O5S.C31H33F3N4O4S2.C31H35FN4O5S.C30H32FN5O4S.2C30H33FN4O5S/c1-4-16-44(39,40)17-13-33(27-6-8-28(34)9-7-27)38-22-32(11-14-42-15-12-32)20-26(31(38)36-43-33)18-25-5-10-29(30(19-25)41-3)37-21-24(2)35-23-37;1-20-15-37(19-35-20)26-10-5-22(12-27(26)41-3)11-23-14-29(17-43-18-29)16-38-28(23)36-42-30(38,13-21(2)44(4,39)40)24-6-8-25(9-7-24)31(32,33)34;1-5-42(37,38)18-21(2)31(25-7-9-26(32)10-8-25)36-19-30(12-13-40-30)16-24(29(36)34-41-31)14-23-6-11-27(28(15-23)39-4)35-17-22(3)33-20-35;1-3-41(37,38)11-10-30(27-9-5-23(31)14-32-27)36-16-29(17-39-18-29)13-22(28(36)34-40-30)12-21-4-8-26(25-7-6-24(21)25)35-15-20(2)33-19-35;1-21-17-34(20-32-21)26-9-4-22(15-27(26)38-2)14-23-16-29(10-12-39-19-29)18-35-28(23)33-40-30(35,11-13-41(3,36)37)24-5-7-25(31)8-6-24;1-4-41(36,37)12-11-30(24-6-8-25(31)9-7-24)35-17-29(18-39-19-29)15-23(28(35)33-40-30)13-22-5-10-26(27(14-22)38-3)34-16-21(2)32-20-34/h5-10,18-19,21,23H,4,11-17,20,22H2,1-3H3;5-12,15,19,21H,13-14,16-18H2,1-4H3;6-11,14-15,17,20-21H,5,12-13,16,18-19H2,1-4H3;4-5,8-9,12,14-15,19H,3,6-7,10-11,13,16-18H2,1-2H3;4-9,14-15,17,20H,10-13,16,18-19H2,1-3H3;5-10,13-14,16,20H,4,11-12,15,17-19H2,1-3H3/b26-18+;23-11+;24-14+;22-12+;23-14+;23-13+
InChIKeyBLRFTRBARBBUSG-UFKRSWLWSA-N
XLogP29.37
TPSA565.93 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds46
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003603.27
LogP ≤ 529.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]?
The IUPAC name of (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] (CID 157388142) is (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane].
What is the SMILES notation for (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]?
The canonical SMILES for (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] is CCCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCOCC3)CN21.CCS(=O)(=O)CC(C)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(CCO3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC3(COC3)CN21.CCS(=O)(=O)CCC1(c2ccc(F)cn2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c4c3CC4)CC3(COC3)CN21.COc1cc(/C=C2\CC3(CCOC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC3(CSC3)CN3C2=NOC3(CC(C)S(C)(=O)=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]?
The InChIKey is BLRFTRBARBBUSG-UFKRSWLWSA-N. The full InChI is InChI=1S/C33H39FN4O5S.C31H33F3N4O4S2.C31H35FN4O5S.C30H32FN5O4S.2C30H33FN4O5S/c1-4-16-44(39,40)17-13-33(27-6-8-28(34)9-7-27)38-22-32(11-14-42-15-12-32)20-26(31(38)36-43-33)18-25-5-10-29(30(19-25)41-3)37-21-24(2)35-23-37;1-20-15-37(19-35-20)26-10-5-22(12-27(26)41-3)11-23-14-29(17-43-18-29)16-38-28(23)36-42-30(38,13-21(2)44(4,39)40)24-6-8-25(9-7-24)31(32,33)34;1-5-42(37,38)18-21(2)31(25-7-9-26(32)10-8-25)36-19-30(12-13-40-30)16-24(29(36)34-41-31)14-23-6-11-27(28(15-23)39-4)35-17-22(3)33-20-35;1-3-41(37,38)11-10-30(27-9-5-23(31)14-32-27)36-16-29(17-39-18-29)13-22(28(36)34-40-30)12-21-4-8-26(25-7-6-24(21)25)35-15-20(2)33-19-35;1-21-17-34(20-32-21)26-9-4-22(15-27(26)38-2)14-23-16-29(10-12-39-19-29)18-35-28(23)33-40-30(35,11-13-41(3,36)37)24-5-7-25(31)8-6-24;1-4-41(36,37)12-11-30(24-6-8-25(31)9-7-24)35-17-29(18-39-19-29)15-23(28(35)33-40-30)13-22-5-10-26(27(14-22)38-3)34-16-21(2)32-20-34/h5-10,18-19,21,23H,4,11-17,20,22H2,1-3H3;5-12,15,19,21H,13-14,16-18H2,1-4H3;6-11,14-15,17,20-21H,5,12-13,16,18-19H2,1-4H3;4-5,8-9,12,14-15,19H,3,6-7,10-11,13,16-18H2,1-2H3;4-9,14-15,17,20H,10-13,16,18-19H2,1-3H3;5-10,13-14,16,20H,4,11-12,15,17-19H2,1-3H3/b26-18+;23-11+;24-14+;22-12+;23-14+;23-13+.
What are the key properties of (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane]?
(8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] has a molecular weight of 3603.27 g/mol, XLogP of 29.37, 46 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-3-(2-ethylsulfonylethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(2-ethylsulfonylethyl)-3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane];(8E)-3-(1-ethylsulfonylpropan-2-yl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,2'-oxetane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxolane];(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-propylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,4'-oxane];(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2-methylsulfonylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-thietane] is sourced from PubChem (CID 157388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).