[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate

C17H9F4N3O3S — CID 58362352

IUPAC[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F
InChIInChI=1S/C17H9F4N3O3S/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10/h1-9H
InChIKeySYTFSVPEBQRBCR-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.92
Rot. Bonds3

About [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate

[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate (PubChem CID 58362352) has the molecular formula C17H9F4N3O3S and a molecular weight of 411.34 g/mol. Its IUPAC name is [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
PubChem CID58362352
Molecular FormulaC17H9F4N3O3S
Molecular Weight411.34 g/mol
Exact Mass411.03
IUPAC Name[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F
InChIInChI=1S/C17H9F4N3O3S/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10/h1-9H
InChIKeySYTFSVPEBQRBCR-UHFFFAOYSA-N
XLogP3.92
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate (CID 58362352) is [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2nc3cc(-c4ccc(F)nc4)ccn3c2c1)C(F)(F)F.
What is the InChIKey of [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
The InChIKey is SYTFSVPEBQRBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O3S/c18-15-4-1-11(9-22-15)10-5-6-24-14-8-12(27-28(25,26)17(19,20)21)2-3-13(14)23-16(24)7-10/h1-9H.
What are the key properties of [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate?
[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate has a molecular weight of 411.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58362352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).