[(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate

C97H129BrCl3F6N9O22Si5 — CID 158336535

About [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate

[(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 158336535) has the molecular formula C97H129BrCl3F6N9O22Si5 and a molecular weight of 2213.82 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate
• PubChem CID: 158336535
• Molecular Formula: C97H129BrCl3F6N9O22Si5
• Molecular Weight: 2213.82 g/mol
• Exact Mass: 2209.63
• IUPAC Name: [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(Cl)c(OCc3c(F)cc(Br)cc3F)nc2n1COCC[Si](C)(C)C.CCCCOC(=O)/C=C/c1cc(F)c(COc2nc3c(cc2Cl)nc(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O[Si](C)(C)C(C)(C)C)n3COCC[Si](C)(C)C)c(F)c1.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(OCc3c(F)cc(/C=C/C(=O)O)cc3F)nc21
• InChI: InChI=1S/C38H54ClF2N3O8Si2.C31H43BrClF2N3O6Si2.C28H32ClF2N3O8Si/c1-10-11-14-47-32(45)13-12-24-17-27(40)25(28(41)18-24)20-50-36-26(39)19-29-35(43-36)44(23-46-15-16-53(5,6)7)37(42-29)51-30-21-48-34-31(22-49-33(30)34)52-54(8,9)38(2,3)4;1-31(2,3)46(7,8)44-25-16-41-26-24(15-40-27(25)26)43-30-36-23-13-20(33)29(42-14-19-21(34)11-18(32)12-22(19)35)37-28(23)38(30)17-39-9-10-45(4,5)6;1-43(2,3)7-6-38-14-34-26-20(32-28(34)42-22-13-40-24-21(35)12-39-25(22)24)10-17(29)27(33-26)41-11-16-18(30)8-15(9-19(16)31)4-5-23(36)37/h12-13,17-19,30-31,33-34H,10-11,14-16,20-23H2,1-9H3;11-13,24-27H,9-10,14-17H2,1-8H3;4-5,8-10,21-22,24-25,35H,6-7,11-14H2,1-3H3,(H,36,37)/b13-12+;;5-4+/t30-,31-,33-,34-;24-,25-,26-,27-;21-,22-,24-,25-/m111/s1
• InChIKey: GQQNZXQJQNPGCJ-WMVSARGKSA-N
• XLogP: 20.76
• TPSA: 332.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.82
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate?

The IUPAC name of [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate (CID 158336535) is [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate.

What is the SMILES notation for [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate?

The canonical SMILES for [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(Cl)c(OCc3c(F)cc(Br)cc3F)nc2n1COCC[Si](C)(C)C.CCCCOC(=O)/C=C/c1cc(F)c(COc2nc3c(cc2Cl)nc(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O[Si](C)(C)C(C)(C)C)n3COCC[Si](C)(C)C)c(F)c1.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(OCc3c(F)cc(/C=C/C(=O)O)cc3F)nc21.

What is the InChIKey of [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate?

The InChIKey is GQQNZXQJQNPGCJ-WMVSARGKSA-N. The full InChI is InChI=1S/C38H54ClF2N3O8Si2.C31H43BrClF2N3O6Si2.C28H32ClF2N3O8Si/c1-10-11-14-47-32(45)13-12-24-17-27(40)25(28(41)18-24)20-50-36-26(39)19-29-35(43-36)44(23-46-15-16-53(5,6)7)37(42-29)51-30-21-48-34-31(22-49-33(30)34)52-54(8,9)38(2,3)4;1-31(2,3)46(7,8)44-25-16-41-26-24(15-40-27(25)26)43-30-36-23-13-20(33)29(42-14-19-21(34)11-18(32)12-22(19)35)37-28(23)38(30)17-39-9-10-45(4,5)6;1-43(2,3)7-6-38-14-34-26-20(32-28(34)42-22-13-40-24-21(35)12-39-25(22)24)10-17(29)27(33-26)41-11-16-18(30)8-15(9-19(16)31)4-5-23(36)37/h12-13,17-19,30-31,33-34H,10-11,14-16,20-23H2,1-9H3;11-13,24-27H,9-10,14-17H2,1-8H3;4-5,8-10,21-22,24-25,35H,6-7,11-14H2,1-3H3,(H,36,37)/b13-12+;;5-4+/t30-,31-,33-,34-;24-,25-,26-,27-;21-,22-,24-,25-/m111/s1.

What are the key properties of [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate?

[(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 2213.82 g/mol, XLogP of 20.76, 41 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,6R,6aS)-3-[5-[(4-bromo-2,6-difluorophenyl)methoxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(E)-3-[4-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoic acid;butyl (E)-3-[4-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 158336535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).