(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

C31H31FN2O6S — CID 130378297

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]-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 (PubChem CID 130378297) has the molecular formula C31H31FN2O6S and a molecular weight of 578.66 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.

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
• PubChem CID: 130378297
• Molecular Formula: C31H31FN2O6S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.19
• 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
• SMILES: CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1
• InChI: InChI=1S/C31H31FN2O6S/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/h5-12,14-15,25-27,30-31,35H,2-4,13,16-17H2,1H3/t25-,26-,27?,30-,31-,41?/m1/s1
• InChIKey: ULUDDROLPNURJK-XIMMDKSVSA-N
• XLogP: 4.85
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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?

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 (CID 130378297) 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.

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?

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 is CS(=O)c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)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?

The InChIKey is ULUDDROLPNURJK-XIMMDKSVSA-N. The full InChI is InChI=1S/C31H31FN2O6S/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/h5-12,14-15,25-27,30-31,35H,2-4,13,16-17H2,1H3/t25-,26-,27?,30-,31-,41?/m1/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]-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 has a molecular weight of 578.66 g/mol, XLogP of 4.85, 6 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-[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 is sourced from PubChem (CID 130378297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).