6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C21H23FN4O2S — CID 59534720

IUPAC6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H23FN4O2S/c1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3
InChIKeyOGBVJKGVXMBJNR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.60
Rot. Bonds5

About 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534720) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534720
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H23FN4O2S/c1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3
InChIKeyOGBVJKGVXMBJNR-UHFFFAOYSA-N
XLogP3.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534720) is 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is OGBVJKGVXMBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-29(27,28)26-6-3-19(4-7-26)25-21-10-17(9-16-2-5-23-14-20(16)21)18-8-15(11-22)12-24-13-18/h2,5,8-10,12-14,19,25H,3-4,6-7,11H2,1H3.
What are the key properties of 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 414.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(fluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).