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

C28H33FN4O5SSi — CID 140810886

About (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 140810886) has the molecular formula C28H33FN4O5SSi and a molecular weight of 584.75 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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: 140810886
• Molecular Formula: C28H33FN4O5SSi
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3ccc(-c4csc(N)n4)cc3)c(F)cc21
• InChI: InChI=1S/C28H33FN4O5SSi/c1-40(2,3)9-8-35-15-33-21-10-18(29)25(17-6-4-16(5-7-17)20-14-39-28(30)32-20)31-19(21)11-24(33)38-23-13-37-26-22(34)12-36-27(23)26/h4-7,10-11,14,22-23,26-27,34H,8-9,12-13,15H2,1-3H3,(H2,30,32)/t22-,23-,26-,27-/m1/s1
• InChIKey: IUJPPVMEWJTSMA-FKDDUOCFSA-N
• XLogP: 4.77
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 140810886) is (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(-c3ccc(-c4csc(N)n4)cc3)c(F)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 IUJPPVMEWJTSMA-FKDDUOCFSA-N. The full InChI is InChI=1S/C28H33FN4O5SSi/c1-40(2,3)9-8-35-15-33-21-10-18(29)25(17-6-4-16(5-7-17)20-14-39-28(30)32-20)31-19(21)11-24(33)38-23-13-37-26-22(34)12-36-27(23)26/h4-7,10-11,14,22-23,26-27,34H,8-9,12-13,15H2,1-3H3,(H2,30,32)/t22-,23-,26-,27-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 584.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[5-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-6-fluoro-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 140810886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).