(3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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

C26H25FN4O5S — CID 118908742

About (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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 118908742) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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: 118908742
• Molecular Formula: C26H25FN4O5S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.15
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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)nc1
• InChI: InChI=1S/C26H25FN4O5S/c1-37(2,33)31-16-7-8-18(28-11-16)14-3-5-15(6-4-14)24-17(27)9-19-20(30-24)10-23(29-19)36-22-13-35-25-21(32)12-34-26(22)25/h3-11,21-22,25-26,29,32H,12-13H2,1-2H3/t21-,22-,25-,26-/m1/s1
• InChIKey: QOUCWMXCPGCHJJ-SAZLYLDSSA-N
• XLogP: 3.70
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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 118908742) is (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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)nc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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 QOUCWMXCPGCHJJ-SAZLYLDSSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-37(2,33)31-16-7-8-18(28-11-16)14-3-5-15(6-4-14)24-17(27)9-19-20(30-24)10-23(29-19)36-22-13-35-25-21(32)12-34-26(22)25/h3-11,21-22,25-26,29,32H,12-13H2,1-2H3/t21-,22-,25-,26-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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 524.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]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 118908742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).