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

C22H25FN4O2S — CID 59534799

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H25FN4O2S/c1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3,6,9-11,13-15,20,26H,2,4-5,7-8,12H2,1H3
InChIKeyADIUFOYYVKKJJU-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.99
Rot. Bonds6

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

N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine (PubChem CID 59534799) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
PubChem CID59534799
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H25FN4O2S/c1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3,6,9-11,13-15,20,26H,2,4-5,7-8,12H2,1H3
InChIKeyADIUFOYYVKKJJU-UHFFFAOYSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine (CID 59534799) is N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(CF)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The InChIKey is ADIUFOYYVKKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-2-30(28,29)27-7-4-20(5-8-27)26-22-11-18(10-17-3-6-24-15-21(17)22)19-9-16(12-23)13-25-14-19/h3,6,9-11,13-15,20,26H,2,4-5,7-8,12H2,1H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine has a molecular weight of 428.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59534799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).