3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

C22H21FN4O2S — CID 59535141

IUPAC3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1
InChIInChI=1S/C22H21FN4O2S/c1-30(28,29)27-8-5-18(6-9-27)26-22-12-17(11-16-4-7-25-14-20(16)22)19-3-2-15(13-24)10-21(19)23/h2-4,7,10-12,14,18,26H,5-6,8-9H2,1H3
InChIKeyHJXAEEKYKWEUFQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.75
Rot. Bonds4

About 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535141) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535141
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1
InChIInChI=1S/C22H21FN4O2S/c1-30(28,29)27-8-5-18(6-9-27)26-22-12-17(11-16-4-7-25-14-20(16)22)19-3-2-15(13-24)10-21(19)23/h2-4,7,10-12,14,18,26H,5-6,8-9H2,1H3
InChIKeyHJXAEEKYKWEUFQ-UHFFFAOYSA-N
XLogP3.75
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (CID 59535141) is 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1.
What is the InChIKey of 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is HJXAEEKYKWEUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-30(28,29)27-8-5-18(6-9-27)26-22-12-17(11-16-4-7-25-14-20(16)22)19-3-2-15(13-24)10-21(19)23/h2-4,7,10-12,14,18,26H,5-6,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).