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

C25H23FN6O2S — CID 70936330

IUPAC2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C25H23FN6O2S/c1-31-16-22(14-29-31)35(33,34)32-8-5-21(6-9-32)30-25-12-19(11-18-4-7-28-15-23(18)25)17-2-3-24(26)20(10-17)13-27/h2-4,7,10-12,14-16,21,30H,5-6,8-9H2,1H3
InChIKeyACUCZTFBZDRWAE-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.91
Rot. Bonds5

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

2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 70936330) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID70936330
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C25H23FN6O2S/c1-31-16-22(14-29-31)35(33,34)32-8-5-21(6-9-32)30-25-12-19(11-18-4-7-28-15-23(18)25)17-2-3-24(26)20(10-17)13-27/h2-4,7,10-12,14-16,21,30H,5-6,8-9H2,1H3
InChIKeyACUCZTFBZDRWAE-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-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 70936330) is 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is Cn1cc(S(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)cn1.
What is the InChIKey of 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is ACUCZTFBZDRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-31-16-22(14-29-31)35(33,34)32-8-5-21(6-9-32)30-25-12-19(11-18-4-7-28-15-23(18)25)17-2-3-24(26)20(10-17)13-27/h2-4,7,10-12,14-16,21,30H,5-6,8-9H2,1H3.
What are the key properties of 2-fluoro-5-[8-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-fluoro-5-[8-[[1-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 70936330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).