6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one

C24H24FN5O6S — CID 58136209

IUPAC6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
SMILESCn1c(C2CCCN2C(=O)c2cnccn2)nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C24H24FN5O6S/c1-29-22(17-4-3-11-30(17)23(33)16-13-26-9-10-27-16)28-20(21(32)24(29)34)18(31)8-6-14-5-7-15(25)12-19(14)37(2,35)36/h5,7,9-10,12-13,17,32H,3-4,6,8,11H2,1-2H3
InChIKeyIGINUHZLSVQVFK-UHFFFAOYSA-N
MW529.55 g/mol
LogP1.61
Rot. Bonds7

About 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one

6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one (PubChem CID 58136209) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
PubChem CID58136209
Molecular FormulaC24H24FN5O6S
Molecular Weight529.55 g/mol
Exact Mass529.14
IUPAC Name6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
SMILESCn1c(C2CCCN2C(=O)c2cnccn2)nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIInChI=1S/C24H24FN5O6S/c1-29-22(17-4-3-11-30(17)23(33)16-13-26-9-10-27-16)28-20(21(32)24(29)34)18(31)8-6-14-5-7-15(25)12-19(14)37(2,35)36/h5,7,9-10,12-13,17,32H,3-4,6,8,11H2,1-2H3
InChIKeyIGINUHZLSVQVFK-UHFFFAOYSA-N
XLogP1.61
TPSA152.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one (CID 58136209) is 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one is Cn1c(C2CCCN2C(=O)c2cnccn2)nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O.
What is the InChIKey of 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one?
The InChIKey is IGINUHZLSVQVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-29-22(17-4-3-11-30(17)23(33)16-13-26-9-10-27-16)28-20(21(32)24(29)34)18(31)8-6-14-5-7-15(25)12-19(14)37(2,35)36/h5,7,9-10,12-13,17,32H,3-4,6,8,11H2,1-2H3.
What are the key properties of 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one?
6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one has a molecular weight of 529.55 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one is sourced from PubChem (CID 58136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).