3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile

C29H26F2N4O6S — CID 138697477

IUPAC3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1
InChIInChI=1S/C29H26F2N4O6S/c1-4-41-16-26-34-28(36)27(29(37)35(26)24(15-40-3)19-7-5-6-18(12-19)14-32)42(38,39)20-8-9-22(23(30)13-20)21-10-11-25(31)33-17(21)2/h5-13,24,36H,4,15-16H2,1-3H3/t24-/m0/s1
InChIKeyMYOIQOACMMDLEI-DEOSSOPVSA-N
MW596.61 g/mol
LogP4.07
Rot. Bonds10

About 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile

3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (PubChem CID 138697477) has the molecular formula C29H26F2N4O6S and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
PubChem CID138697477
Molecular FormulaC29H26F2N4O6S
Molecular Weight596.61 g/mol
Exact Mass596.15
IUPAC Name3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
SMILESCCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1
InChIInChI=1S/C29H26F2N4O6S/c1-4-41-16-26-34-28(36)27(29(37)35(26)24(15-40-3)19-7-5-6-18(12-19)14-32)42(38,39)20-8-9-22(23(30)13-20)21-10-11-25(31)33-17(21)2/h5-13,24,36H,4,15-16H2,1-3H3/t24-/m0/s1
InChIKeyMYOIQOACMMDLEI-DEOSSOPVSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (CID 138697477) is 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)c(F)c2)c(=O)n1[C@@H](COC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
The InChIKey is MYOIQOACMMDLEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F2N4O6S/c1-4-41-16-26-34-28(36)27(29(37)35(26)24(15-40-3)19-7-5-6-18(12-19)14-32)42(38,39)20-8-9-22(23(30)13-20)21-10-11-25(31)33-17(21)2/h5-13,24,36H,4,15-16H2,1-3H3/t24-/m0/s1.
What are the key properties of 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile?
3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile has a molecular weight of 596.61 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is sourced from PubChem (CID 138697477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).