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

C23H25F3N4O2S — CID 59535189

IUPAC6-(2,6-dimethyl-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)cc(C)n1
InChIInChI=1S/C23H25F3N4O2S/c1-15-9-18(10-16(2)28-15)19-11-17-3-6-27-13-21(17)22(12-19)29-20-4-7-30(8-5-20)33(31,32)14-23(24,25)26/h3,6,9-13,20,29H,4-5,7-8,14H2,1-2H3
InChIKeyQKRNPUVIHFESHY-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.68
Rot. Bonds5

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

6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine (PubChem CID 59535189) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine
PubChem CID59535189
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name6-(2,6-dimethyl-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)cc(C)n1
InChIInChI=1S/C23H25F3N4O2S/c1-15-9-18(10-16(2)28-15)19-11-17-3-6-27-13-21(17)22(12-19)29-20-4-7-30(8-5-20)33(31,32)14-23(24,25)26/h3,6,9-13,20,29H,4-5,7-8,14H2,1-2H3
InChIKeyQKRNPUVIHFESHY-UHFFFAOYSA-N
XLogP4.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The IUPAC name of 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine (CID 59535189) is 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine.
What is the SMILES notation for 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The canonical SMILES for 6-(2,6-dimethyl-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)cc(C)n1.
What is the InChIKey of 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
The InChIKey is QKRNPUVIHFESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-15-9-18(10-16(2)28-15)19-11-17-3-6-27-13-21(17)22(12-19)29-20-4-7-30(8-5-20)33(31,32)14-23(24,25)26/h3,6,9-13,20,29H,4-5,7-8,14H2,1-2H3.
What are the key properties of 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine?
6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine has a molecular weight of 478.54 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethyl-4-pyridinyl)-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]isoquinolin-8-amine is sourced from PubChem (CID 59535189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).