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

C25H27F3N4O4S — CID 138494010

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

[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol (PubChem CID 138494010) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is [(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
• PubChem CID: 138494010
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: [(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
• SMILES: CS(C)(=O)=NC1CC=C(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)CC1
• InChI: InChI=1S/C25H27F3N4O4S/c1-37(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(26)11-19-23(30-22)31-24(29-19)36-21-13-35-20(12-33)25(21,27)28/h3-7,11,17,20-21,33H,8-10,12-13H2,1-2H3,(H,29,30,31)/t17?,20-,21-/m1/s1
• InChIKey: CICLKPALYDMHRR-LTGQRPFBSA-N
• XLogP: 4.20
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.20
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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol (CID 138494010) is [(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol is CS(C)(=O)=NC1CC=C(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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol?

The InChIKey is CICLKPALYDMHRR-LTGQRPFBSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-37(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(26)11-19-23(30-22)31-24(29-19)36-21-13-35-20(12-33)25(21,27)28/h3-7,11,17,20-21,33H,8-10,12-13H2,1-2H3,(H,29,30,31)/t17?,20-,21-/m1/s1.

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

[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol has a molecular weight of 536.58 g/mol, XLogP of 4.20, 6 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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol is sourced from PubChem (CID 138494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).