(3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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

C30H33BrFN3O5Si — CID 140810815

About (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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 140810815) has the molecular formula C30H33BrFN3O5Si and a molecular weight of 642.60 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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: 140810815
• Molecular Formula: C30H33BrFN3O5Si
• Molecular Weight: 642.60 g/mol
• Exact Mass: 641.14
• IUPAC Name: (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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(-c4ccc(Br)cn4)cc3)c(F)cc21
• InChI: InChI=1S/C30H33BrFN3O5Si/c1-41(2,3)11-10-37-17-35-24-12-21(32)28(19-6-4-18(5-7-19)22-9-8-20(31)14-33-22)34-23(24)13-27(35)40-26-16-39-29-25(36)15-38-30(26)29/h4-9,12-14,25-26,29-30,36H,10-11,15-17H2,1-3H3/t25-,26-,29-,30-/m1/s1
• InChIKey: HOLWPSQQIKQKJP-OIWKEWRZSA-N
• XLogP: 5.89
• TPSA: 87.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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 140810815) is (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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(-c4ccc(Br)cn4)cc3)c(F)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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 HOLWPSQQIKQKJP-OIWKEWRZSA-N. The full InChI is InChI=1S/C30H33BrFN3O5Si/c1-41(2,3)11-10-37-17-35-24-12-21(32)28(19-6-4-18(5-7-19)22-9-8-20(31)14-33-22)34-23(24)13-27(35)40-26-16-39-29-25(36)15-38-30(26)29/h4-9,12-14,25-26,29-30,36H,10-11,15-17H2,1-3H3/t25-,26-,29-,30-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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 642.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[5-[4-(5-bromo-2-pyridinyl)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 140810815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).