(3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C32H38F2N4O6S2 — CID 138718781

About (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138718781) has the molecular formula C32H38F2N4O6S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138718781
• Molecular Formula: C32H38F2N4O6S2
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.22
• IUPAC Name: (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CS(C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4F)cc3)c(F)cc21
• InChI: InChI=1S/C32H38F2N4O6S2/c1-45(2,3)13-12-41-18-38-25-15-24(34)28(35-31(25)36-32(38)44-27-17-43-29-26(39)16-42-30(27)29)20-8-6-19(7-9-20)22-11-10-21(14-23(22)33)37-46(4,5)40/h6-11,14-15,26-27,29-30,39H,12-13,16-18H2,1-5H3/t26-,27-,29-,30-/m1/s1
• InChIKey: ZFYJGAUSUARDSW-XQQPTAJKSA-N
• XLogP: 4.98
• TPSA: 117.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138718781) is (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4F)cc3)c(F)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is ZFYJGAUSUARDSW-XQQPTAJKSA-N. The full InChI is InChI=1S/C32H38F2N4O6S2/c1-45(2,3)13-12-41-18-38-25-15-24(34)28(35-31(25)36-32(38)44-27-17-43-29-26(39)16-42-30(27)29)20-8-6-19(7-9-20)22-11-10-21(14-23(22)33)37-46(4,5)40/h6-11,14-15,26-27,29-30,39H,12-13,16-18H2,1-5H3/t26-,27-,29-,30-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 676.81 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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]-2-fluorophenyl]phenyl]-6-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 138718781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).