6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C21H22F2N4O2S — CID 59534773

IUPAC6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)nc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-2-30(28,29)27-7-4-17(5-8-27)25-19-10-15(9-14-3-6-24-13-18(14)19)16-11-20(22)26-21(23)12-16/h3,6,9-13,17,25H,2,4-5,7-8H2,1H3
InChIKeyQYAMYHGVHSPZDX-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.80
Rot. Bonds5

About 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534773) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534773
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)nc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-2-30(28,29)27-7-4-17(5-8-27)25-19-10-15(9-14-3-6-24-13-18(14)19)16-11-20(22)26-21(23)12-16/h3,6,9-13,17,25H,2,4-5,7-8H2,1H3
InChIKeyQYAMYHGVHSPZDX-UHFFFAOYSA-N
XLogP3.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534773) is 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)nc(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is QYAMYHGVHSPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-2-30(28,29)27-7-4-17(5-8-27)25-19-10-15(9-14-3-6-24-13-18(14)19)16-11-20(22)26-21(23)12-16/h3,6,9-13,17,25H,2,4-5,7-8H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 432.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-pyridinyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).