[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate

C21H18F3N3O3S — CID 54028562

IUPAC[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCc1nc2c(C)cc(C)nc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N3O3S/c1-4-18-26-19-12(2)10-13(3)25-20(19)27(18)17-7-5-6-14-11-15(8-9-16(14)17)30-31(28,29)21(22,23)24/h5-11H,4H2,1-3H3
InChIKeyLDYFPUZEGXKKGX-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.98
Rot. Bonds4

About [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate

[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 54028562) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID54028562
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCc1nc2c(C)cc(C)nc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N3O3S/c1-4-18-26-19-12(2)10-13(3)25-20(19)27(18)17-7-5-6-14-11-15(8-9-16(14)17)30-31(28,29)21(22,23)24/h5-11H,4H2,1-3H3
InChIKeyLDYFPUZEGXKKGX-UHFFFAOYSA-N
XLogP4.98
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 54028562) is [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is CCc1nc2c(C)cc(C)nc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LDYFPUZEGXKKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-4-18-26-19-12(2)10-13(3)25-20(19)27(18)17-7-5-6-14-11-15(8-9-16(14)17)30-31(28,29)21(22,23)24/h5-11H,4H2,1-3H3.
What are the key properties of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 449.45 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54028562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).