[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate

C20H16F3N3O5S — CID 86642347

IUPAC[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate
SMILESCOCCOc1ccn2c(-c3ccc4cccc(OS(=O)(=O)C(F)(F)F)c4n3)cnc2c1
InChIInChI=1S/C20H16F3N3O5S/c1-29-9-10-30-14-7-8-26-16(12-24-18(26)11-14)15-6-5-13-3-2-4-17(19(13)25-15)31-32(27,28)20(21,22)23/h2-8,11-12H,9-10H2,1H3
InChIKeyVBGAGHHSRWJFCP-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.80
Rot. Bonds7

About [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate

[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 86642347) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate
PubChem CID86642347
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC Name[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate
SMILESCOCCOc1ccn2c(-c3ccc4cccc(OS(=O)(=O)C(F)(F)F)c4n3)cnc2c1
InChIInChI=1S/C20H16F3N3O5S/c1-29-9-10-30-14-7-8-26-16(12-24-18(26)11-14)15-6-5-13-3-2-4-17(19(13)25-15)31-32(27,28)20(21,22)23/h2-8,11-12H,9-10H2,1H3
InChIKeyVBGAGHHSRWJFCP-UHFFFAOYSA-N
XLogP3.80
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate (CID 86642347) is [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate is COCCOc1ccn2c(-c3ccc4cccc(OS(=O)(=O)C(F)(F)F)c4n3)cnc2c1.
What is the InChIKey of [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is VBGAGHHSRWJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c1-29-9-10-30-14-7-8-26-16(12-24-18(26)11-14)15-6-5-13-3-2-4-17(19(13)25-15)31-32(27,28)20(21,22)23/h2-8,11-12H,9-10H2,1H3.
What are the key properties of [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate?
[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 467.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86642347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).