(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene

C94H97BBrF3N6O19S3 — CID 159506588

About (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene

(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene (PubChem CID 159506588) has the molecular formula C94H97BBrF3N6O19S3 and a molecular weight of 1858.74 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene
• PubChem CID: 159506588
• Molecular Formula: C94H97BBrF3N6O19S3
• Molecular Weight: 1858.74 g/mol
• Exact Mass: 1856.52
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene
• SMILES: CC1(C)OB(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)OC1(C)C.CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1.CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1.CS(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H31FN2O6S.C30H36BFN2O7.C26H23FN2O5S.C7H7BrOS/c1-41(36)21-11-9-19(10-12-21)18-5-7-20(8-6-18)29-22(32)14-24-23(33-29)15-28(34(24)27-4-2-3-13-37-27)40-26-17-39-30-25(35)16-38-31(26)30;1-29(2)30(3,4)41-31(40-29)18-10-8-17(9-11-18)26-19(32)13-21-20(33-26)14-25(34(21)24-7-5-6-12-36-24)39-23-16-38-27-22(35)15-37-28(23)27;1-35(31)17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25;1-10(9)7-4-2-6(8)3-5-7/h5-12,14-15,25-27,30-31,35H,2-4,13,16-17H2,1H3;8-11,13-14,22-24,27-28,35H,5-7,12,15-16H2,1-4H3;2-11,21-22,25-26,28,30H,12-13H2,1H3;2-5H,1H3/t25-,26-,27?,30-,31-,41?;22-,23-,24?,27-,28-;21-,22-,25-,26-,35?;/m111./s1
• InChIKey: MABIPOGQEVSMJR-ICNLYJTHSA-N
• XLogP: 14.46
• TPSA: 296.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.74
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene?

The IUPAC name of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene (CID 159506588) is (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene is CC1(C)OB(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)OC1(C)C.CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1.CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1.CS(=O)c1ccc(Br)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene?

The InChIKey is MABIPOGQEVSMJR-ICNLYJTHSA-N. The full InChI is InChI=1S/C31H31FN2O6S.C30H36BFN2O7.C26H23FN2O5S.C7H7BrOS/c1-41(36)21-11-9-19(10-12-21)18-5-7-20(8-6-18)29-22(32)14-24-23(33-29)15-28(34(24)27-4-2-3-13-37-27)40-26-17-39-30-25(35)16-38-31(26)30;1-29(2)30(3,4)41-31(40-29)18-10-8-17(9-11-18)26-19(32)13-21-20(33-26)14-25(34(21)24-7-5-6-12-36-24)39-23-16-38-27-22(35)15-37-28(23)27;1-35(31)17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25;1-10(9)7-4-2-6(8)3-5-7/h5-12,14-15,25-27,30-31,35H,2-4,13,16-17H2,1H3;8-11,13-14,22-24,27-28,35H,5-7,12,15-16H2,1-4H3;2-11,21-22,25-26,28,30H,12-13H2,1H3;2-5H,1H3/t25-,26-,27?,30-,31-,41?;22-,23-,24?,27-,28-;21-,22-,25-,26-,35?;/m111./s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene?

(3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene has a molecular weight of 1858.74 g/mol, XLogP of 14.46, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-fluoro-5-[4-(4-methylsulfinylphenyl)phenyl]-1-(oxan-2-yl)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-methylsulfinylphenyl)phenyl]-1H-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-1-(oxan-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;1-bromo-4-methylsulfinylbenzene is sourced from PubChem (CID 159506588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).