[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate

C13H16F4N2O5S — CID 87246868

IUPAC[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate
SMILESCOC1(N(C)c2nc(OS(=O)(=O)C(F)(F)F)ccc2F)CCOCC1
InChIInChI=1S/C13H16F4N2O5S/c1-19(12(22-2)5-7-23-8-6-12)11-9(14)3-4-10(18-11)24-25(20,21)13(15,16)17/h3-4H,5-8H2,1-2H3
InChIKeyWZUHIXRYDCGHCN-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.04
Rot. Bonds5

About [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate

[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 87246868) has the molecular formula C13H16F4N2O5S and a molecular weight of 388.34 g/mol. Its IUPAC name is [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID87246868
Molecular FormulaC13H16F4N2O5S
Molecular Weight388.34 g/mol
Exact Mass388.07
IUPAC Name[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate
SMILESCOC1(N(C)c2nc(OS(=O)(=O)C(F)(F)F)ccc2F)CCOCC1
InChIInChI=1S/C13H16F4N2O5S/c1-19(12(22-2)5-7-23-8-6-12)11-9(14)3-4-10(18-11)24-25(20,21)13(15,16)17/h3-4H,5-8H2,1-2H3
InChIKeyWZUHIXRYDCGHCN-UHFFFAOYSA-N
XLogP2.04
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate (CID 87246868) is [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate is COC1(N(C)c2nc(OS(=O)(=O)C(F)(F)F)ccc2F)CCOCC1.
What is the InChIKey of [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WZUHIXRYDCGHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O5S/c1-19(12(22-2)5-7-23-8-6-12)11-9(14)3-4-10(18-11)24-25(20,21)13(15,16)17/h3-4H,5-8H2,1-2H3.
What are the key properties of [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate?
[5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 388.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-[(4-methoxyoxan-4-yl)-methylamino]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 87246868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).