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

C21H21F3N4O2S — CID 59534834

IUPACN-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H21F3N4O2S/c1-31(29,30)28-8-5-17(6-9-28)27-19-11-16(10-14-4-7-25-13-18(14)19)15-2-3-20(26-12-15)21(22,23)24/h2-4,7,10-13,17,27H,5-6,8-9H2,1H3
InChIKeyDKYMOOQWTGBKLX-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.15
Rot. Bonds4

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

N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine (PubChem CID 59534834) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
PubChem CID59534834
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H21F3N4O2S/c1-31(29,30)28-8-5-17(6-9-28)27-19-11-16(10-14-4-7-25-13-18(14)19)15-2-3-20(26-12-15)21(22,23)24/h2-4,7,10-13,17,27H,5-6,8-9H2,1H3
InChIKeyDKYMOOQWTGBKLX-UHFFFAOYSA-N
XLogP4.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine (CID 59534834) is N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)(F)F)nc3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
The InChIKey is DKYMOOQWTGBKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-31(29,30)28-8-5-17(6-9-28)27-19-11-16(10-14-4-7-25-13-18(14)19)15-2-3-20(26-12-15)21(22,23)24/h2-4,7,10-13,17,27H,5-6,8-9H2,1H3.
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine?
N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine has a molecular weight of 450.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine is sourced from PubChem (CID 59534834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).