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

C18H20F3N3O5S2 — CID 89103440

IUPAC[1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(C1CC1)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1
InChIInChI=1S/C18H20F3N3O5S2/c19-18(20,21)31(27,28)29-14-1-4-16-12(11-14)5-8-22-17(16)23-13-6-9-24(10-7-13)30(25,26)15-2-3-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10H2,(H,22,23)
InChIKeyVVRJEORZGXBCIS-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.83
Rot. Bonds6

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

[1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 89103440) has the molecular formula C18H20F3N3O5S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
PubChem CID89103440
Molecular FormulaC18H20F3N3O5S2
Molecular Weight479.50 g/mol
Exact Mass479.08
IUPAC Name[1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(C1CC1)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1
InChIInChI=1S/C18H20F3N3O5S2/c19-18(20,21)31(27,28)29-14-1-4-16-12(11-14)5-8-22-17(16)23-13-6-9-24(10-7-13)30(25,26)15-2-3-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10H2,(H,22,23)
InChIKeyVVRJEORZGXBCIS-UHFFFAOYSA-N
XLogP2.83
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.83
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 [1-[(1-cyclopropylsulfonylpiperidin-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 [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate (CID 89103440) is [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(C1CC1)N1CCC(Nc2nccc3cc(OS(=O)(=O)C(F)(F)F)ccc23)CC1.
What is the InChIKey of [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is VVRJEORZGXBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S2/c19-18(20,21)31(27,28)29-14-1-4-16-12(11-14)5-8-22-17(16)23-13-6-9-24(10-7-13)30(25,26)15-2-3-15/h1,4-5,8,11,13,15H,2-3,6-7,9-10H2,(H,22,23).
What are the key properties of [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate?
[1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 479.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89103440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).