3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C28H26F3N3O6S — CID 138697546

IUPAC3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1
InChIInChI=1S/C28H26F3N3O6S/c1-4-40-15-25-33-27(35)26(28(36)34(25)23(14-39-3)18-11-19(29)13-20(30)12-18)41(37,38)21-7-5-17(6-8-21)22-9-10-24(31)32-16(22)2/h5-13,23,35H,4,14-15H2,1-3H3/t23-/m0/s1
InChIKeyWMSTYBHBJYANCM-QHCPKHFHSA-N
MW589.59 g/mol
LogP4.34
Rot. Bonds10

About 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697546) has the molecular formula C28H26F3N3O6S and a molecular weight of 589.59 g/mol. Its IUPAC name is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138697546
Molecular FormulaC28H26F3N3O6S
Molecular Weight589.59 g/mol
Exact Mass589.15
IUPAC Name3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1
InChIInChI=1S/C28H26F3N3O6S/c1-4-40-15-25-33-27(35)26(28(36)34(25)23(14-39-3)18-11-19(29)13-20(30)12-18)41(37,38)21-7-5-17(6-8-21)22-9-10-24(31)32-16(22)2/h5-13,23,35H,4,14-15H2,1-3H3/t23-/m0/s1
InChIKeyWMSTYBHBJYANCM-QHCPKHFHSA-N
XLogP4.34
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697546) is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is WMSTYBHBJYANCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F3N3O6S/c1-4-40-15-25-33-27(35)26(28(36)34(25)23(14-39-3)18-11-19(29)13-20(30)12-18)41(37,38)21-7-5-17(6-8-21)22-9-10-24(31)32-16(22)2/h5-13,23,35H,4,14-15H2,1-3H3/t23-/m0/s1.
What are the key properties of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 589.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).