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

C16H18F3N3O5S2 — CID 89103452

IUPAC[1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-8-5-12(6-9-22)21-15-14-3-2-13(10-11(14)4-7-20-15)27-29(25,26)16(17,18)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,20,21)
InChIKeyQWBWKGNJQQKHAH-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.30
Rot. Bonds5

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

[1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 89103452) has the molecular formula C16H18F3N3O5S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
PubChem CID89103452
Molecular FormulaC16H18F3N3O5S2
Molecular Weight453.46 g/mol
Exact Mass453.06
IUPAC Name[1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-8-5-12(6-9-22)21-15-14-3-2-13(10-11(14)4-7-20-15)27-29(25,26)16(17,18)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,20,21)
InChIKeyQWBWKGNJQQKHAH-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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (CID 89103452) is [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is CS(=O)(=O)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1.
What is the InChIKey of [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is QWBWKGNJQQKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5S2/c1-28(23,24)22-8-5-12(6-9-22)21-15-14-3-2-13(10-11(14)4-7-20-15)27-29(25,26)16(17,18)19/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,20,21).
What are the key properties of [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
[1-[(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 [1-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89103452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).