1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile

C26H23F5N4O2S — CID 58218023

About 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile

1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile (PubChem CID 58218023) has the molecular formula C26H23F5N4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile
• PubChem CID: 58218023
• Molecular Formula: C26H23F5N4O2S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.15
• IUPAC Name: 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile
• SMILES: Cc1cn(-c2ccc(Cc3cc(C#N)cn([C@@H](CO)c4cccc(S(F)(F)(F)(F)F)c4)c3=O)cc2C)cn1
• InChI: InChI=1S/C26H23F5N4O2S/c1-17-8-19(6-7-24(17)34-13-18(2)33-16-34)9-22-10-20(12-32)14-35(26(22)37)25(15-36)21-4-3-5-23(11-21)38(27,28,29,30)31/h3-8,10-11,13-14,16,25,36H,9,15H2,1-2H3/t25-/m0/s1
• InChIKey: OXPXHUIUVVTGIM-VWLOTQADSA-N
• XLogP: 6.35
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile (CID 58218023) is 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile is Cc1cn(-c2ccc(Cc3cc(C#N)cn([C@@H](CO)c4cccc(S(F)(F)(F)(F)F)c4)c3=O)cc2C)cn1.

What is the InChIKey of 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile?

The InChIKey is OXPXHUIUVVTGIM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F5N4O2S/c1-17-8-19(6-7-24(17)34-13-18(2)33-16-34)9-22-10-20(12-32)14-35(26(22)37)25(15-36)21-4-3-5-23(11-21)38(27,28,29,30)31/h3-8,10-11,13-14,16,25,36H,9,15H2,1-2H3/t25-/m0/s1.

What are the key properties of 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile?

1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 550.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 58218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).