[(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol

C27H27F3N4O4S — CID 139468439

About [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol

[(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol (PubChem CID 139468439) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
• PubChem CID: 139468439
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
• SMILES: CCS(=O)(CC)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C27H27F3N4O4S/c1-3-39(36,4-2)34-19-11-9-17(10-12-19)16-5-7-18(8-6-16)24-20(28)13-21-25(32-24)33-26(31-21)38-23-15-37-22(14-35)27(23,29)30/h5-13,22-23,35H,3-4,14-15H2,1-2H3,(H,31,32,33)/t22-,23-/m1/s1
• InChIKey: GCHJBIXULAONPF-DHIUTWEWSA-N
• XLogP: 5.34
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol?

The IUPAC name of [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol (CID 139468439) is [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol.

What is the SMILES notation for [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol?

The canonical SMILES for [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol is CCS(=O)(CC)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)cc1.

What is the InChIKey of [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol?

The InChIKey is GCHJBIXULAONPF-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-3-39(36,4-2)34-19-11-9-17(10-12-19)16-5-7-18(8-6-16)24-20(28)13-21-25(32-24)33-26(31-21)38-23-15-37-22(14-35)27(23,29)30/h5-13,22-23,35H,3-4,14-15H2,1-2H3,(H,31,32,33)/t22-,23-/m1/s1.

What are the key properties of [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol?

[(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol has a molecular weight of 560.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol is sourced from PubChem (CID 139468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).