(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H26FN3O5S — CID 118908976

About (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-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-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908976) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118908976
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C27H26FN3O5S/c1-37(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(28)11-20-21(30-25)12-24(29-20)36-23-14-35-26-22(32)13-34-27(23)26/h3-12,22-23,26-27,29,32H,13-14H2,1-2H3/t22-,23-,26-,27-/m1/s1
• InChIKey: UJKFAWYLLUUCPQ-FKDDUOCFSA-N
• XLogP: 4.30
• TPSA: 106.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908976) is (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is UJKFAWYLLUUCPQ-FKDDUOCFSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-37(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(28)11-20-21(30-25)12-24(29-20)36-23-14-35-26-22(32)13-34-27(23)26/h3-12,22-23,26-27,29,32H,13-14H2,1-2H3/t22-,23-,26-,27-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-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-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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 523.59 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-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 118908976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).