[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate

C16H16ClF3N2O5S2 — CID 166465799

IUPAC[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C16H16ClF3N2O5S2/c1-9-10(8-28(2,23)24)7-22(9)13-3-4-14(27-29(25,26)16(18,19)20)11-5-15(17)21-6-12(11)13/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyQIQUGIMYFUBYKW-NXEZZACHSA-N
MW472.89 g/mol
LogP2.99
Rot. Bonds5

About [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate

[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate (PubChem CID 166465799) has the molecular formula C16H16ClF3N2O5S2 and a molecular weight of 472.89 g/mol. Its IUPAC name is [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate
PubChem CID166465799
Molecular FormulaC16H16ClF3N2O5S2
Molecular Weight472.89 g/mol
Exact Mass472.01
IUPAC Name[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C16H16ClF3N2O5S2/c1-9-10(8-28(2,23)24)7-22(9)13-3-4-14(27-29(25,26)16(18,19)20)11-5-15(17)21-6-12(11)13/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyQIQUGIMYFUBYKW-NXEZZACHSA-N
XLogP2.99
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate (CID 166465799) is [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate is C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ncc12.
What is the InChIKey of [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate?
The InChIKey is QIQUGIMYFUBYKW-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16ClF3N2O5S2/c1-9-10(8-28(2,23)24)7-22(9)13-3-4-14(27-29(25,26)16(18,19)20)11-5-15(17)21-6-12(11)13/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate?
[3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 472.89 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166465799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).