N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine

C22H23FN4O2S — CID 59535090

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1
InChIInChI=1S/C22H23FN4O2S/c23-22-3-1-2-20(26-22)16-12-15-6-9-24-14-19(15)21(13-16)25-17-7-10-27(11-8-17)30(28,29)18-4-5-18/h1-3,6,9,12-14,17-18,25H,4-5,7-8,10-11H2
InChIKeyCZNDLCLQNURXJT-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.80
Rot. Bonds5

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine (PubChem CID 59535090) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
PubChem CID59535090
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine
SMILESO=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1
InChIInChI=1S/C22H23FN4O2S/c23-22-3-1-2-20(26-22)16-12-15-6-9-24-14-19(15)21(13-16)25-17-7-10-27(11-8-17)30(28,29)18-4-5-18/h1-3,6,9,12-14,17-18,25H,4-5,7-8,10-11H2
InChIKeyCZNDLCLQNURXJT-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 ≤ 500426.52
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 N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine (CID 59535090) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine is O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3cccc(F)n3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
The InChIKey is CZNDLCLQNURXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-22-3-1-2-20(26-22)16-12-15-6-9-24-14-19(15)21(13-16)25-17-7-10-27(11-8-17)30(28,29)18-4-5-18/h1-3,6,9,12-14,17-18,25H,4-5,7-8,10-11H2.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine has a molecular weight of 426.52 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 N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(6-fluoro-2-pyridinyl)isoquinolin-8-amine is sourced from PubChem (CID 59535090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).