3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

C28H27F2N3O5S — CID 70313644

IUPAC3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C28H27F2N3O5S/c1-37-25-6-3-18(17-31-25)27-26(19-13-20(29)15-21(30)14-19)23-5-4-22(16-24(23)28(27)34)38-12-11-32-7-9-33(10-8-32)39(2,35)36/h3-6,13-17H,7-12H2,1-2H3
InChIKeySLMQJKKYALEBJD-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.48
Rot. Bonds8

About 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (PubChem CID 70313644) has the molecular formula C28H27F2N3O5S and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
PubChem CID70313644
Molecular FormulaC28H27F2N3O5S
Molecular Weight555.60 g/mol
Exact Mass555.16
IUPAC Name3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1
InChIInChI=1S/C28H27F2N3O5S/c1-37-25-6-3-18(17-31-25)27-26(19-13-20(29)15-21(30)14-19)23-5-4-22(16-24(23)28(27)34)38-12-11-32-7-9-33(10-8-32)39(2,35)36/h3-6,13-17H,7-12H2,1-2H3
InChIKeySLMQJKKYALEBJD-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

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Related Compounds

Aminopyridine N-oxide, 58
CID 24746456
US11020381, Example 27
CID 137525419
US11020381, Example 48
CID 137525432
US11020381, Example 134
CID 137525513
US11020381, Example 135
CID 137525656
US11020381, Example 95
CID 137525663
US11020381, Example 31
CID 137525674
US11020381, Example 32
CID 137525691
US11020381, Example 94
CID 137525692
US11020381, Example 87
CID 137525731
US11020381, Example 23
CID 137525732
US11020381, Example 131
CID 137525821

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (CID 70313644) is 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is COc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cn1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The InChIKey is SLMQJKKYALEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5S/c1-37-25-6-3-18(17-31-25)27-26(19-13-20(29)15-21(30)14-19)23-5-4-22(16-24(23)28(27)34)38-12-11-32-7-9-33(10-8-32)39(2,35)36/h3-6,13-17H,7-12H2,1-2H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
3-(3,5-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-(3,5-difluorophenyl)-2-(6-methoxy-3-pyridinyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is sourced from PubChem (CID 70313644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).