3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one

C26H23F2N3O4S — CID 138620836

IUPAC3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
SMILESCc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C26H23F2N3O4S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32)
InChIKeyZWSPTKDWGISZAX-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.54
Rot. Bonds9

About 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one

3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one (PubChem CID 138620836) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
PubChem CID138620836
Molecular FormulaC26H23F2N3O4S
Molecular Weight511.55 g/mol
Exact Mass511.14
IUPAC Name3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one
SMILESCc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C26H23F2N3O4S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32)
InChIKeyZWSPTKDWGISZAX-UHFFFAOYSA-N
XLogP4.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one (CID 138620836) is 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one is Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
The InChIKey is ZWSPTKDWGISZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-17-13-23(20-14-22(28)25(32)29-15-20)31-26(30-17)36(33,34)12-11-24(18-7-3-2-4-8-18)35-16-19-9-5-6-10-21(19)27/h2-10,13-15,24H,11-12,16H2,1H3,(H,29,32).
What are the key properties of 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one?
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one has a molecular weight of 511.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 138620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).