5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

C25H27FN4O2S — CID 59534798

IUPAC5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H27FN4O2S/c1-2-3-12-33(31,32)30-10-7-22(8-11-30)29-25-15-20(14-19-6-9-28-17-23(19)25)18-4-5-24(26)21(13-18)16-27/h4-6,9,13-15,17,22,29H,2-3,7-8,10-12H2,1H3
InChIKeyQGJNWQPJQGXKCT-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.92
Rot. Bonds7

About 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile

5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (PubChem CID 59534798) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
PubChem CID59534798
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
SMILESCCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H27FN4O2S/c1-2-3-12-33(31,32)30-10-7-22(8-11-30)29-25-15-20(14-19-6-9-28-17-23(19)25)18-4-5-24(26)21(13-18)16-27/h4-6,9,13-15,17,22,29H,2-3,7-8,10-12H2,1H3
InChIKeyQGJNWQPJQGXKCT-UHFFFAOYSA-N
XLogP4.92
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile (CID 59534798) is 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is CCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
The InChIKey is QGJNWQPJQGXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-2-3-12-33(31,32)30-10-7-22(8-11-30)29-25-15-20(14-19-6-9-28-17-23(19)25)18-4-5-24(26)21(13-18)16-27/h4-6,9,13-15,17,22,29H,2-3,7-8,10-12H2,1H3.
What are the key properties of 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile?
5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile has a molecular weight of 466.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59534798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).