3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one

C27H25F2N3O4S — CID 70315739

IUPAC3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(c2cc(F)cc(F)c2)=C(c2cccnc2)C3=O)CC1
InChIInChI=1S/C27H25F2N3O4S/c1-37(34,35)32-9-7-31(8-10-32)11-12-36-22-4-5-23-24(16-22)25(19-13-20(28)15-21(29)14-19)26(27(23)33)18-3-2-6-30-17-18/h2-6,13-17H,7-12H2,1H3
InChIKeyGLKHATBGWXTQML-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.47
Rot. Bonds7

About 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one

3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one (PubChem CID 70315739) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one
PubChem CID70315739
Molecular FormulaC27H25F2N3O4S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(c2cc(F)cc(F)c2)=C(c2cccnc2)C3=O)CC1
InChIInChI=1S/C27H25F2N3O4S/c1-37(34,35)32-9-7-31(8-10-32)11-12-36-22-4-5-23-24(16-22)25(19-13-20(28)15-21(29)14-19)26(27(23)33)18-3-2-6-30-17-18/h2-6,13-17H,7-12H2,1H3
InChIKeyGLKHATBGWXTQML-UHFFFAOYSA-N
XLogP3.47
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one (CID 70315739) is 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(c2cc(F)cc(F)c2)=C(c2cccnc2)C3=O)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
The InChIKey is GLKHATBGWXTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c1-37(34,35)32-9-7-31(8-10-32)11-12-36-22-4-5-23-24(16-22)25(19-13-20(28)15-21(29)14-19)26(27(23)33)18-3-2-6-30-17-18/h2-6,13-17H,7-12H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one?
3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one has a molecular weight of 525.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyridin-3-ylinden-1-one is sourced from PubChem (CID 70315739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).