3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

C28H27F2N3O5S — CID 70314477

IUPAC3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C28H27F2N3O5S/c1-37-25-8-3-18(17-31-25)26-27(22-6-4-19(29)15-24(22)30)21-7-5-20(16-23(21)28(26)34)38-14-13-32-9-11-33(12-10-32)39(2,35)36/h3-8,15-17H,9-14H2,1-2H3
InChIKeyGFSIBWXQIQVJOT-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.48
Rot. Bonds8

About 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (PubChem CID 70314477) has the molecular formula C28H27F2N3O5S and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
PubChem CID70314477
Molecular FormulaC28H27F2N3O5S
Molecular Weight555.60 g/mol
Exact Mass555.16
IUPAC Name3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C28H27F2N3O5S/c1-37-25-8-3-18(17-31-25)26-27(22-6-4-19(29)15-24(22)30)21-7-5-20(16-23(21)28(26)34)38-14-13-32-9-11-33(12-10-32)39(2,35)36/h3-8,15-17H,9-14H2,1-2H3
InChIKeyGFSIBWXQIQVJOT-UHFFFAOYSA-N
XLogP3.48
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (CID 70314477) is 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is COc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The InChIKey is GFSIBWXQIQVJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5S/c1-37-25-8-3-18(17-31-25)26-27(22-6-4-19(29)15-24(22)30)21-7-5-20(16-23(21)28(26)34)38-14-13-32-9-11-33(12-10-32)39(2,35)36/h3-8,15-17H,9-14H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one has a molecular weight of 555.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is sourced from PubChem (CID 70314477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).