5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile

C23H21F3N4O2S — CID 59534742

IUPAC5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21F3N4O2S/c1-33(31,32)30-8-5-19(6-9-30)29-22-12-17(11-16-4-7-28-14-20(16)22)15-2-3-21(23(24,25)26)18(10-15)13-27/h2-4,7,10-12,14,19,29H,5-6,8-9H2,1H3
InChIKeyNMNPICWSEAWOBO-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.63
Rot. Bonds4

About 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile

5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59534742) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59534742
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21F3N4O2S/c1-33(31,32)30-8-5-19(6-9-30)29-22-12-17(11-16-4-7-28-14-20(16)22)15-2-3-21(23(24,25)26)18(10-15)13-27/h2-4,7,10-12,14,19,29H,5-6,8-9H2,1H3
InChIKeyNMNPICWSEAWOBO-UHFFFAOYSA-N
XLogP4.63
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile (CID 59534742) is 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NMNPICWSEAWOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c1-33(31,32)30-8-5-19(6-9-30)29-22-12-17(11-16-4-7-28-14-20(16)22)15-2-3-21(23(24,25)26)18(10-15)13-27/h2-4,7,10-12,14,19,29H,5-6,8-9H2,1H3.
What are the key properties of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile?
5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 474.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59534742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).