3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one

C28H27F2N3O4S — CID 51001941

IUPAC3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCCOc2ccc3c(c2)C(=O)C(c2cccnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H27F2N3O4S/c1-38(35,36)33-11-9-32(10-12-33)8-3-13-37-23-5-6-24-25(17-23)28(34)27(19-4-2-7-31-18-19)26(24)20-14-21(29)16-22(30)15-20/h2,4-7,14-18H,3,8-13H2,1H3
InChIKeySYEKBVDHXSGEFO-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.86
Rot. Bonds8

About 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one

3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one (PubChem CID 51001941) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one
PubChem CID51001941
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCCOc2ccc3c(c2)C(=O)C(c2cccnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H27F2N3O4S/c1-38(35,36)33-11-9-32(10-12-33)8-3-13-37-23-5-6-24-25(17-23)28(34)27(19-4-2-7-31-18-19)26(24)20-14-21(29)16-22(30)15-20/h2,4-7,14-18H,3,8-13H2,1H3
InChIKeySYEKBVDHXSGEFO-UHFFFAOYSA-N
XLogP3.86
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one (CID 51001941) is 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one is CS(=O)(=O)N1CCN(CCCOc2ccc3c(c2)C(=O)C(c2cccnc2)=C3c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one?
The InChIKey is SYEKBVDHXSGEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-38(35,36)33-11-9-32(10-12-33)8-3-13-37-23-5-6-24-25(17-23)28(34)27(19-4-2-7-31-18-19)26(24)20-14-21(29)16-22(30)15-20/h2,4-7,14-18H,3,8-13H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one?
3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one has a molecular weight of 539.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2-pyridin-3-ylinden-1-one is sourced from PubChem (CID 51001941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).