[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate

C16H18F3N3O5S2 — CID 87386550

IUPAC[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(Nc2cc(OS(=O)(=O)C(F)(F)F)cc3ccncc23)CC1
InChIInChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-6-3-12(4-7-22)21-15-9-13(27-29(25,26)16(17,18)19)8-11-2-5-20-10-14(11)15/h2,5,8-10,12,21H,3-4,6-7H2,1H3
InChIKeyFPDSKMNWLVWALC-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.30
Rot. Bonds5

About [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate

[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 87386550) has the molecular formula C16H18F3N3O5S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
PubChem CID87386550
Molecular FormulaC16H18F3N3O5S2
Molecular Weight453.46 g/mol
Exact Mass453.06
IUPAC Name[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(Nc2cc(OS(=O)(=O)C(F)(F)F)cc3ccncc23)CC1
InChIInChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-6-3-12(4-7-22)21-15-9-13(27-29(25,26)16(17,18)19)8-11-2-5-20-10-14(11)15/h2,5,8-10,12,21H,3-4,6-7H2,1H3
InChIKeyFPDSKMNWLVWALC-UHFFFAOYSA-N
XLogP2.30
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (CID 87386550) is [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is CS(=O)(=O)N1CCC(Nc2cc(OS(=O)(=O)C(F)(F)F)cc3ccncc23)CC1.
What is the InChIKey of [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is FPDSKMNWLVWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-6-3-12(4-7-22)21-15-9-13(27-29(25,26)16(17,18)19)8-11-2-5-20-10-14(11)15/h2,5,8-10,12,21H,3-4,6-7H2,1H3.
What are the key properties of [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 453.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87386550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).