(2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C27H28FN3O5S — CID 130378156

About (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

(2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 130378156) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 130378156
• Molecular Formula: C27H28FN3O5S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• SMILES: CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C27H28FN3O5S/c1-37(2,34)31-19-9-7-17(8-10-19)16-3-5-18(6-4-16)27-21(28)12-22-23(30-27)13-26(29-22)36-20-11-24(33)25(14-32)35-15-20/h3-10,12-13,20,24-25,29,32-33H,11,14-15H2,1-2H3/t20-,24+,25-/m1/s1
• InChIKey: FHJDVEPCLHQWNC-DCEDVJGZSA-N
• XLogP: 4.28
• TPSA: 117.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 130378156) is (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3F)cc2)cc1.

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

The InChIKey is FHJDVEPCLHQWNC-DCEDVJGZSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-37(2,34)31-19-9-7-17(8-10-19)16-3-5-18(6-4-16)27-21(28)12-22-23(30-27)13-26(29-22)36-20-11-24(33)25(14-32)35-15-20/h3-10,12-13,20,24-25,29,32-33H,11,14-15H2,1-2H3/t20-,24+,25-/m1/s1.

What are the key properties of (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

(2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 525.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 130378156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).