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

C29H28F2N2O5S — CID 70307500

IUPAC3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C29H28F2N2O5S/c1-37-26-8-3-19(17-32-26)27-28(23-6-4-20(30)15-25(23)31)22-7-5-21(16-24(22)29(27)34)38-14-11-18-9-12-33(13-10-18)39(2,35)36/h3-8,15-18H,9-14H2,1-2H3
InChIKeyCWEFXYSCHMHABE-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.96
Rot. Bonds8

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

3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one (PubChem CID 70307500) has the molecular formula C29H28F2N2O5S and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
PubChem CID70307500
Molecular FormulaC29H28F2N2O5S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Name3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C29H28F2N2O5S/c1-37-26-8-3-19(17-32-26)27-28(23-6-4-20(30)15-25(23)31)22-7-5-21(16-24(22)29(27)34)38-14-11-18-9-12-33(13-10-18)39(2,35)36/h3-8,15-18H,9-14H2,1-2H3
InChIKeyCWEFXYSCHMHABE-UHFFFAOYSA-N
XLogP4.96
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one (CID 70307500) is 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one is COc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The InChIKey is CWEFXYSCHMHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5S/c1-37-26-8-3-19(17-32-26)27-28(23-6-4-20(30)15-25(23)31)22-7-5-21(16-24(22)29(27)34)38-14-11-18-9-12-33(13-10-18)39(2,35)36/h3-8,15-18H,9-14H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one has a molecular weight of 554.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one is sourced from PubChem (CID 70307500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).