[(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C90H96F10N12O20P2 — CID 160861187

About [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

[(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 160861187) has the molecular formula C90H96F10N12O20P2 and a molecular weight of 1917.75 g/mol. Its IUPAC name is [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 160861187
• Molecular Formula: C90H96F10N12O20P2
• Molecular Weight: 1917.75 g/mol
• Exact Mass: 1916.62
• IUPAC Name: [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC(F)(F)CN21.CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2C(P(=O)(OCC)OCC)CC(=O)CN21.CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2C(P(=O)(OCC)OCC)CC(F)(F)CN21.COc1cc(/C=C2\CC(F)(F)CN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H25F3N4O4.C25H23F3N4O3.C19H24F3N2O6P.C19H24FN2O7P/c1-4-37-25(35)27(20-6-8-21(28)9-7-20)34-15-26(29,30)13-19(24(34)32-38-27)11-18-5-10-22(23(12-18)36-3)33-14-17(2)31-16-33;1-16-12-31(15-29-16)21-8-3-17(10-22(21)34-2)9-18-11-24(27,28)13-32-23(18)30-35-25(32,14-33)19-4-6-20(26)7-5-19;1-4-27-17(25)19(13-7-9-14(20)10-8-13)24-12-18(21,22)11-15(16(24)23-30-19)31(26,28-5-2)29-6-3;1-4-26-18(24)19(13-7-9-14(20)10-8-13)22-12-15(23)11-16(17(22)21-29-19)30(25,27-5-2)28-6-3/h5-12,14,16H,4,13,15H2,1-3H3;3-10,12,15,33H,11,13-14H2,1-2H3;7-10,15H,4-6,11-12H2,1-3H3;7-10,16H,4-6,11-12H2,1-3H3/b19-11+;18-9+;;/t27-;25-;15?,19-;16?,19-/m1011/s1
• InChIKey: SKMVJWUWBOFCMJ-ZGGGFHIXSA-N
• XLogP: 15.71
• TPSA: 340.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.75
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 160861187) is [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CC(F)(F)CN21.CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2C(P(=O)(OCC)OCC)CC(=O)CN21.CCOC(=O)[C@@]1(c2ccc(F)cc2)ON=C2C(P(=O)(OCC)OCC)CC(F)(F)CN21.COc1cc(/C=C2\CC(F)(F)CN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is SKMVJWUWBOFCMJ-ZGGGFHIXSA-N. The full InChI is InChI=1S/C27H25F3N4O4.C25H23F3N4O3.C19H24F3N2O6P.C19H24FN2O7P/c1-4-37-25(35)27(20-6-8-21(28)9-7-20)34-15-26(29,30)13-19(24(34)32-38-27)11-18-5-10-22(23(12-18)36-3)33-14-17(2)31-16-33;1-16-12-31(15-29-16)21-8-3-17(10-22(21)34-2)9-18-11-24(27,28)13-32-23(18)30-35-25(32,14-33)19-4-6-20(26)7-5-19;1-4-27-17(25)19(13-7-9-14(20)10-8-13)24-12-18(21,22)11-15(16(24)23-30-19)31(26,28-5-2)29-6-3;1-4-26-18(24)19(13-7-9-14(20)10-8-13)22-12-15(23)11-16(17(22)21-29-19)30(25,27-5-2)28-6-3/h5-12,14,16H,4,13,15H2,1-3H3;3-10,12,15,33H,11,13-14H2,1-2H3;7-10,15H,4-6,11-12H2,1-3H3;7-10,16H,4-6,11-12H2,1-3H3/b19-11+;18-9+;;/t27-;25-;15?,19-;16?,19-/m1011/s1.

What are the key properties of [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

[(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 1917.75 g/mol, XLogP of 15.71, 27 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol;ethyl (3R)-8-diethoxyphosphoryl-6,6-difluoro-3-(4-fluorophenyl)-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R)-8-diethoxyphosphoryl-3-(4-fluorophenyl)-6-oxo-7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate;ethyl (3R,8E)-6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 160861187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).