6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine

C22H18F3N3O3S — CID 90178710

IUPAC6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccc(C(F)(F)F)[n+]([O-])c4)cn23)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-14(2)32(30,31)18-7-3-15(4-8-18)19-11-26-21-10-6-16(12-27(19)21)17-5-9-20(22(23,24)25)28(29)13-17/h3-14H,1-2H3
InChIKeyIHKIDXABAPOYKQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.50
Rot. Bonds4

About 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine

6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine (PubChem CID 90178710) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine
PubChem CID90178710
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccc(C(F)(F)F)[n+]([O-])c4)cn23)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-14(2)32(30,31)18-7-3-15(4-8-18)19-11-26-21-10-6-16(12-27(19)21)17-5-9-20(22(23,24)25)28(29)13-17/h3-14H,1-2H3
InChIKeyIHKIDXABAPOYKQ-UHFFFAOYSA-N
XLogP4.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine (CID 90178710) is 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine is CC(C)S(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccc(C(F)(F)F)[n+]([O-])c4)cn23)cc1.
What is the InChIKey of 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine?
The InChIKey is IHKIDXABAPOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-14(2)32(30,31)18-7-3-15(4-8-18)19-11-26-21-10-6-16(12-27(19)21)17-5-9-20(22(23,24)25)28(29)13-17/h3-14H,1-2H3.
What are the key properties of 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine?
6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine has a molecular weight of 461.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]-3-(4-propan-2-ylsulfonylphenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 90178710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).