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

C26H27FN4O3S — CID 59534825

IUPAC2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C26H27FN4O3S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2
InChIKeyWVFLFJVFTMZBTB-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.30
Rot. Bonds6

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

2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534825) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534825
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F
InChIInChI=1S/C26H27FN4O3S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2
InChIKeyWVFLFJVFTMZBTB-UHFFFAOYSA-N
XLogP4.30
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534825) is 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is WVFLFJVFTMZBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c27-25-4-3-18(12-21(25)15-28)20-13-19-5-8-29-16-24(19)26(14-20)30-22-6-9-31(10-7-22)35(32,33)17-23-2-1-11-34-23/h3-5,8,12-14,16,22-23,30H,1-2,6-7,9-11,17H2.
What are the key properties of 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 494.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).