[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate

C22H24F3N3O3S — CID 54500566

IUPAC[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C22H24F3N3O3S/c1-4-19-27-20-13(2)11-14(3)26-21(20)28(19)18-8-6-5-7-15-12-16(9-10-17(15)18)31-32(29,30)22(23,24)25/h9-12,18H,4-8H2,1-3H3
InChIKeyYCCRAQDHRNVUEK-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.15
Rot. Bonds4

About [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate

[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate (PubChem CID 54500566) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
PubChem CID54500566
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C22H24F3N3O3S/c1-4-19-27-20-13(2)11-14(3)26-21(20)28(19)18-8-6-5-7-15-12-16(9-10-17(15)18)31-32(29,30)22(23,24)25/h9-12,18H,4-8H2,1-3H3
InChIKeyYCCRAQDHRNVUEK-UHFFFAOYSA-N
XLogP5.15
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.15
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'}

Analyze [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate with MolForge

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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)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate (CID 54500566) is [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate is CCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The InChIKey is YCCRAQDHRNVUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-4-19-27-20-13(2)11-14(3)26-21(20)28(19)18-8-6-5-7-15-12-16(9-10-17(15)18)31-32(29,30)22(23,24)25/h9-12,18H,4-8H2,1-3H3.
What are the key properties of [5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate has a molecular weight of 467.51 g/mol, XLogP of 5.15, 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)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).