5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile

C29H26F2N4O6S — CID 138698288

IUPAC5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
SMILESCOCC(c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cncc(C#N)c3)cc2)c1=O
InChIInChI=1S/C29H26F2N4O6S/c1-17(2)41-16-26-34-28(36)27(29(37)35(26)25(15-40-3)20-9-22(30)11-23(31)10-20)42(38,39)24-6-4-19(5-7-24)21-8-18(12-32)13-33-14-21/h4-11,13-14,17,25,36H,15-16H2,1-3H3
InChIKeyIUPKHYHJLGSITA-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.15
Rot. Bonds10

About 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile

5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 138698288) has the molecular formula C29H26F2N4O6S and a molecular weight of 596.61 g/mol. Its IUPAC name is 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
PubChem CID138698288
Molecular FormulaC29H26F2N4O6S
Molecular Weight596.61 g/mol
Exact Mass596.15
IUPAC Name5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile
SMILESCOCC(c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cncc(C#N)c3)cc2)c1=O
InChIInChI=1S/C29H26F2N4O6S/c1-17(2)41-16-26-34-28(36)27(29(37)35(26)25(15-40-3)20-9-22(30)11-23(31)10-20)42(38,39)24-6-4-19(5-7-24)21-8-18(12-32)13-33-14-21/h4-11,13-14,17,25,36H,15-16H2,1-3H3
InChIKeyIUPKHYHJLGSITA-UHFFFAOYSA-N
XLogP4.15
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile (CID 138698288) is 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile is COCC(c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3cncc(C#N)c3)cc2)c1=O.
What is the InChIKey of 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is IUPKHYHJLGSITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O6S/c1-17(2)41-16-26-34-28(36)27(29(37)35(26)25(15-40-3)20-9-22(30)11-23(31)10-20)42(38,39)24-6-4-19(5-7-24)21-8-18(12-32)13-33-14-21/h4-11,13-14,17,25,36H,15-16H2,1-3H3.
What are the key properties of 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile?
5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 596.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138698288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).