6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine

C22H23F3N4O2S — CID 59534964

IUPAC6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
SMILESCc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccn1
InChIInChI=1S/C22H23F3N4O2S/c1-15-10-16(3-7-27-15)18-11-17-2-6-26-13-20(17)21(12-18)28-19-4-8-29(9-5-19)32(30,31)14-22(23,24)25/h2-3,6-7,10-13,19,28H,4-5,8-9,14H2,1H3
InChIKeyGXBNJCQVBOWALN-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.37
Rot. Bonds5

About 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine

6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine (PubChem CID 59534964) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
PubChem CID59534964
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
SMILESCc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccn1
InChIInChI=1S/C22H23F3N4O2S/c1-15-10-16(3-7-27-15)18-11-17-2-6-26-13-20(17)21(12-18)28-19-4-8-29(9-5-19)32(30,31)14-22(23,24)25/h2-3,6-7,10-13,19,28H,4-5,8-9,14H2,1H3
InChIKeyGXBNJCQVBOWALN-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The IUPAC name of 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine (CID 59534964) is 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine.
What is the SMILES notation for 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The canonical SMILES for 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine is Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccn1.
What is the InChIKey of 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The InChIKey is GXBNJCQVBOWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-15-10-16(3-7-27-15)18-11-17-2-6-26-13-20(17)21(12-18)28-19-4-8-29(9-5-19)32(30,31)14-22(23,24)25/h2-3,6-7,10-13,19,28H,4-5,8-9,14H2,1H3.
What are the key properties of 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine has a molecular weight of 464.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine is sourced from PubChem (CID 59534964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).