methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate

C22H16ClFN2O2 — CID 53299398

IUPACmethyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cc3cccc(Cl)c3)n2c1
InChIInChI=1S/C22H16ClFN2O2/c1-28-22(27)16-7-10-20-25-21(15-5-8-18(24)9-6-15)19(26(20)13-16)12-14-3-2-4-17(23)11-14/h2-11,13H,12H2,1H3
InChIKeyZHKNNBXJUUHSLM-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.17
Rot. Bonds4

About methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 53299398) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID53299398
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC Namemethyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cc3cccc(Cl)c3)n2c1
InChIInChI=1S/C22H16ClFN2O2/c1-28-22(27)16-7-10-20-25-21(15-5-8-18(24)9-6-15)19(26(20)13-16)12-14-3-2-4-17(23)11-14/h2-11,13H,12H2,1H3
InChIKeyZHKNNBXJUUHSLM-UHFFFAOYSA-N
XLogP5.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 53299398) is methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cc3cccc(Cl)c3)n2c1.
What is the InChIKey of methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is ZHKNNBXJUUHSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c1-28-22(27)16-7-10-20-25-21(15-5-8-18(24)9-6-15)19(26(20)13-16)12-14-3-2-4-17(23)11-14/h2-11,13H,12H2,1H3.
What are the key properties of methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 394.83 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 53299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).