2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid

C22H15ClFN3O2 — CID 90407438

IUPAC2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ncn(Cc3ccccc3Cl)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15ClFN3O2/c23-18-4-2-1-3-16(18)12-27-13-26-20(19-11-15(22(28)29)9-10-25-19)21(27)14-5-7-17(24)8-6-14/h1-11,13H,12H2,(H,28,29)
InChIKeyVWDTXIZUIKCKPI-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.15
Rot. Bonds5

About 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407438) has the molecular formula C22H15ClFN3O2 and a molecular weight of 407.83 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407438
Molecular FormulaC22H15ClFN3O2
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Name2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ncn(Cc3ccccc3Cl)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15ClFN3O2/c23-18-4-2-1-3-16(18)12-27-13-26-20(19-11-15(22(28)29)9-10-25-19)21(27)14-5-7-17(24)8-6-14/h1-11,13H,12H2,(H,28,29)
InChIKeyVWDTXIZUIKCKPI-UHFFFAOYSA-N
XLogP5.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407438) is 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ncn(Cc3ccccc3Cl)c2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is VWDTXIZUIKCKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2/c23-18-4-2-1-3-16(18)12-27-13-26-20(19-11-15(22(28)29)9-10-25-19)21(27)14-5-7-17(24)8-6-14/h1-11,13H,12H2,(H,28,29).
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 407.83 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).