2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C25H23FN6O2S — CID 59535173

IUPAC2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCn1nccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H23FN6O2S/c1-31-25(5-9-29-31)35(33,34)32-10-6-21(7-11-32)30-24-14-19(13-18-4-8-28-16-22(18)24)17-2-3-23(26)20(12-17)15-27/h2-5,8-9,12-14,16,21,30H,6-7,10-11H2,1H3
InChIKeyWKUFJLYMZVEBGB-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.91
Rot. Bonds5

About 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535173) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535173
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCn1nccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C25H23FN6O2S/c1-31-25(5-9-29-31)35(33,34)32-10-6-21(7-11-32)30-24-14-19(13-18-4-8-28-16-22(18)24)17-2-3-23(26)20(12-17)15-27/h2-5,8-9,12-14,16,21,30H,6-7,10-11H2,1H3
InChIKeyWKUFJLYMZVEBGB-UHFFFAOYSA-N
XLogP3.91
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59535173) is 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is Cn1nccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is WKUFJLYMZVEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-31-25(5-9-29-31)35(33,34)32-10-6-21(7-11-32)30-24-14-19(13-18-4-8-28-16-22(18)24)17-2-3-23(26)20(12-17)15-27/h2-5,8-9,12-14,16,21,30H,6-7,10-11H2,1H3.
What are the key properties of 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 490.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[8-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).