6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

C22H11F4N3O2 — CID 68727424

IUPAC6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C#Cc1cccnc1
InChIInChI=1S/C22H11F4N3O2/c23-16-5-1-4-14(9-16)15-10-17(22(24,25)26)20-28-19(21(30)31)18(29(20)12-15)7-6-13-3-2-8-27-11-13/h1-5,8-12H,(H,30,31)
InChIKeyMFAOAFPDLQRHKM-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.65
Rot. Bonds2

About 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 68727424) has the molecular formula C22H11F4N3O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID68727424
Molecular FormulaC22H11F4N3O2
Molecular Weight425.34 g/mol
Exact Mass425.08
IUPAC Name6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C#Cc1cccnc1
InChIInChI=1S/C22H11F4N3O2/c23-16-5-1-4-14(9-16)15-10-17(22(24,25)26)20-28-19(21(30)31)18(29(20)12-15)7-6-13-3-2-8-27-11-13/h1-5,8-12H,(H,30,31)
InChIKeyMFAOAFPDLQRHKM-UHFFFAOYSA-N
XLogP4.65
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid (CID 68727424) is 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid is O=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C#Cc1cccnc1.
What is the InChIKey of 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The InChIKey is MFAOAFPDLQRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F4N3O2/c23-16-5-1-4-14(9-16)15-10-17(22(24,25)26)20-28-19(21(30)31)18(29(20)12-15)7-6-13-3-2-8-27-11-13/h1-5,8-12H,(H,30,31).
What are the key properties of 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid has a molecular weight of 425.34 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 68727424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).