6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile

C19H23FN4O2S — CID 133321542

IUPAC6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NC3CCN(CCS(C)(=O)=O)CC3)c(C#N)cnc12
InChIInChI=1S/C19H23FN4O2S/c1-13-9-15(20)10-17-18(13)22-12-14(11-21)19(17)23-16-3-5-24(6-4-16)7-8-27(2,25)26/h9-10,12,16H,3-8H2,1-2H3,(H,22,23)
InChIKeyZIXBGEDODXRVBI-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.47
Rot. Bonds5

About 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile (PubChem CID 133321542) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile
PubChem CID133321542
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NC3CCN(CCS(C)(=O)=O)CC3)c(C#N)cnc12
InChIInChI=1S/C19H23FN4O2S/c1-13-9-15(20)10-17-18(13)22-12-14(11-21)19(17)23-16-3-5-24(6-4-16)7-8-27(2,25)26/h9-10,12,16H,3-8H2,1-2H3,(H,22,23)
InChIKeyZIXBGEDODXRVBI-UHFFFAOYSA-N
XLogP2.47
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile (CID 133321542) is 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile is Cc1cc(F)cc2c(NC3CCN(CCS(C)(=O)=O)CC3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile?
The InChIKey is ZIXBGEDODXRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-13-9-15(20)10-17-18(13)22-12-14(11-21)19(17)23-16-3-5-24(6-4-16)7-8-27(2,25)26/h9-10,12,16H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile has a molecular weight of 390.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 133321542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).