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

C22H23F3N4O2S — CID 59534718

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23F3N4O2S/c1-2-32(30,31)29-7-4-19(5-8-29)28-21-11-16(9-15-3-6-26-14-20(15)21)17-10-18(13-27-12-17)22(23,24)25/h3,6,9-14,19,28H,2,4-5,7-8H2,1H3
InChIKeyJXPUBAJXIKVXHH-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.54
Rot. Bonds5

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

N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine (PubChem CID 59534718) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
PubChem CID59534718
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)(F)F)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23F3N4O2S/c1-2-32(30,31)29-7-4-19(5-8-29)28-21-11-16(9-15-3-6-26-14-20(15)21)17-10-18(13-27-12-17)22(23,24)25/h3,6,9-14,19,28H,2,4-5,7-8H2,1H3
InChIKeyJXPUBAJXIKVXHH-UHFFFAOYSA-N
XLogP4.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.54
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-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine (CID 59534718) is N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C(F)(F)F)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The InChIKey is JXPUBAJXIKVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-2-32(30,31)29-7-4-19(5-8-29)28-21-11-16(9-15-3-6-26-14-20(15)21)17-10-18(13-27-12-17)22(23,24)25/h3,6,9-14,19,28H,2,4-5,7-8H2,1H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine has a molecular weight of 464.51 g/mol, XLogP of 4.54, 5 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-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).