[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate

C31H28F4N2O8S — CID 130378193

About [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate

[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 130378193) has the molecular formula C31H28F4N2O8S and a molecular weight of 664.63 g/mol. Its IUPAC name is [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 130378193
• Molecular Formula: C31H28F4N2O8S
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.15
• IUPAC Name: [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C31H28F4N2O8S/c32-21-13-23-22(14-27(37(23)26-3-1-2-12-41-26)44-25-16-43-29-24(38)15-42-30(25)29)36-28(21)19-6-4-17(5-7-19)18-8-10-20(11-9-18)45-46(39,40)31(33,34)35/h4-11,13-14,24-26,29-30,38H,1-3,12,15-16H2/t24-,25-,26?,29-,30-/m1/s1
• InChIKey: WNNGGFRUYPDAIY-BHFDZPIZSA-N
• XLogP: 5.34
• TPSA: 118.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate (CID 130378193) is [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1)C(F)(F)F.

What is the InChIKey of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate?

The InChIKey is WNNGGFRUYPDAIY-BHFDZPIZSA-N. The full InChI is InChI=1S/C31H28F4N2O8S/c32-21-13-23-22(14-27(37(23)26-3-1-2-12-41-26)44-25-16-43-29-24(38)15-42-30(25)29)36-28(21)19-6-4-17(5-7-19)18-8-10-20(11-9-18)45-46(39,40)31(33,34)35/h4-11,13-14,24-26,29-30,38H,1-3,12,15-16H2/t24-,25-,26?,29-,30-/m1/s1.

What are the key properties of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate?

[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 664.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 130378193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).