1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C23H27F2N5O2S — CID 142581200

IUPAC1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C23H27F2N5O2S/c1-3-33(32)30-10-8-29(9-11-30)22(31)17-14-27-20-13-19(25)18(24)12-16(20)21(17)28-6-4-23(2,15-26)5-7-28/h12-14H,3-11H2,1-2H3
InChIKeyUTMYNSDDFQOXQZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.08
Rot. Bonds4

About 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581200) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581200
Molecular FormulaC23H27F2N5O2S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCCS(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIInChI=1S/C23H27F2N5O2S/c1-3-33(32)30-10-8-29(9-11-30)22(31)17-14-27-20-13-19(25)18(24)12-16(20)21(17)28-6-4-23(2,15-26)5-7-28/h12-14H,3-11H2,1-2H3
InChIKeyUTMYNSDDFQOXQZ-UHFFFAOYSA-N
XLogP3.08
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581200) is 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CCS(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C)(C#N)CC2)CC1.
What is the InChIKey of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is UTMYNSDDFQOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-3-33(32)30-10-8-29(9-11-30)22(31)17-14-27-20-13-19(25)18(24)12-16(20)21(17)28-6-4-23(2,15-26)5-7-28/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).