2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C23H20F4N4O2S — CID 59534730

IUPAC2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C23H20F4N4O2S/c24-21-2-1-15(9-18(21)12-28)17-10-16-3-6-29-13-20(16)22(11-17)30-19-4-7-31(8-5-19)34(32,33)14-23(25,26)27/h1-3,6,9-11,13,19,30H,4-5,7-8,14H2
InChIKeyYXZRXYJWKZSUPW-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.68
Rot. Bonds5

About 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534730) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534730
Molecular FormulaC23H20F4N4O2S
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C23H20F4N4O2S/c24-21-2-1-15(9-18(21)12-28)17-10-16-3-6-29-13-20(16)22(11-17)30-19-4-7-31(8-5-19)34(32,33)14-23(25,26)27/h1-3,6,9-11,13,19,30H,4-5,7-8,14H2
InChIKeyYXZRXYJWKZSUPW-UHFFFAOYSA-N
XLogP4.68
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534730) is 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is YXZRXYJWKZSUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c24-21-2-1-15(9-18(21)12-28)17-10-16-3-6-29-13-20(16)22(11-17)30-19-4-7-31(8-5-19)34(32,33)14-23(25,26)27/h1-3,6,9-11,13,19,30H,4-5,7-8,14H2.
What are the key properties of 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 492.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).