[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate

C21H18F3N3O3S — CID 54453778

IUPAC[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCc1nc2cccnc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N3O3S/c1-2-3-9-19-26-17-7-5-12-25-20(17)27(19)18-8-4-6-14-13-15(10-11-16(14)18)30-31(28,29)21(22,23)24/h4-8,10-13H,2-3,9H2,1H3
InChIKeyWWTLDKQEZHLBDF-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.14
Rot. Bonds6

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

[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 54453778) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID54453778
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCc1nc2cccnc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3N3O3S/c1-2-3-9-19-26-17-7-5-12-25-20(17)27(19)18-8-4-6-14-13-15(10-11-16(14)18)30-31(28,29)21(22,23)24/h4-8,10-13H,2-3,9H2,1H3
InChIKeyWWTLDKQEZHLBDF-UHFFFAOYSA-N
XLogP5.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.14
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-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 54453778) is [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is CCCCc1nc2cccnc2n1-c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is WWTLDKQEZHLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-2-3-9-19-26-17-7-5-12-25-20(17)27(19)18-8-4-6-14-13-15(10-11-16(14)18)30-31(28,29)21(22,23)24/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 449.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-butylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54453778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).