(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C31H35ClFN3O6SSi — CID 140829580

About (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 140829580) has the molecular formula C31H35ClFN3O6SSi and a molecular weight of 660.24 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 140829580
• Molecular Formula: C31H35ClFN3O6SSi
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.17
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CS(=O)c1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)c(F)c1
• InChI: InChI=1S/C31H35ClFN3O6SSi/c1-43(38)20-9-10-21(23(33)13-20)18-5-7-19(8-6-18)27-22(32)14-24-30(35-27)36(17-39-11-12-44(2,3)4)31(34-24)42-26-16-41-28-25(37)15-40-29(26)28/h5-10,13-14,25-26,28-29,37H,11-12,15-17H2,1-4H3/t25-,26-,28-,29-,43?/m1/s1
• InChIKey: IVLYIMHQGWIDBQ-JYPBBCHQSA-N
• XLogP: 5.51
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 140829580) is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(=O)c1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)c(F)c1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is IVLYIMHQGWIDBQ-JYPBBCHQSA-N. The full InChI is InChI=1S/C31H35ClFN3O6SSi/c1-43(38)20-9-10-21(23(33)13-20)18-5-7-19(8-6-18)27-22(32)14-24-30(35-27)36(17-39-11-12-44(2,3)4)31(34-24)42-26-16-41-28-25(37)15-40-29(26)28/h5-10,13-14,25-26,28-29,37H,11-12,15-17H2,1-4H3/t25-,26-,28-,29-,43?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 660.24 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-(2-fluoro-4-methylsulfinylphenyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 140829580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).