(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C33H37FN4O6SSi — CID 140810853

About (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 140810853) has the molecular formula C33H37FN4O6SSi and a molecular weight of 664.83 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-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-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 140810853
• Molecular Formula: C33H37FN4O6SSi
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.22
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: [C-]#[N+]N=S(C)(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(COCC[Si](C)(C)C)c4cc3F)cc2)cc1
• InChI: InChI=1S/C33H37FN4O6SSi/c1-35-37-45(2,40)24-12-10-22(11-13-24)21-6-8-23(9-7-21)31-25(34)16-27-26(36-31)17-30(38(27)20-41-14-15-46(3,4)5)44-29-19-43-32-28(39)18-42-33(29)32/h6-13,16-17,28-29,32-33,39H,14-15,18-20H2,2-5H3/t28-,29-,32-,33-,45?/m1/s1
• InChIKey: QSUVAFNSXQPBAS-BFMJJRJTSA-N
• XLogP: 6.02
• TPSA: 108.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	6.02
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-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-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 140810853) is (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-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-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-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-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is [C-]#[N+]N=S(C)(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(COCC[Si](C)(C)C)c4cc3F)cc2)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is QSUVAFNSXQPBAS-BFMJJRJTSA-N. The full InChI is InChI=1S/C33H37FN4O6SSi/c1-35-37-45(2,40)24-12-10-22(11-13-24)21-6-8-23(9-7-21)31-25(34)16-27-26(36-31)17-30(38(27)20-41-14-15-46(3,4)5)44-29-19-43-32-28(39)18-42-33(29)32/h6-13,16-17,28-29,32-33,39H,14-15,18-20H2,2-5H3/t28-,29-,32-,33-,45?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 664.83 g/mol, XLogP of 6.02, 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-fluoro-5-[4-[4-(N-isocyano-S-methylsulfonimidoyl)phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 140810853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).