2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid

C25H21F2N3O3 — CID 70130714

IUPAC2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid
SMILESCn1cncc1CCOC(c1ccc(F)cc1)c1ccc(C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21F2N3O3/c1-30-15-28-14-20(30)12-13-33-24(17-4-8-19(27)9-5-17)22-11-10-21(25(31)32)23(29-22)16-2-6-18(26)7-3-16/h2-11,14-15,24H,12-13H2,1H3,(H,31,32)
InChIKeyBYOQFJDPHVDXEW-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.81
Rot. Bonds8

About 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid

2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 70130714) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid
PubChem CID70130714
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid
SMILESCn1cncc1CCOC(c1ccc(F)cc1)c1ccc(C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21F2N3O3/c1-30-15-28-14-20(30)12-13-33-24(17-4-8-19(27)9-5-17)22-11-10-21(25(31)32)23(29-22)16-2-6-18(26)7-3-16/h2-11,14-15,24H,12-13H2,1H3,(H,31,32)
InChIKeyBYOQFJDPHVDXEW-UHFFFAOYSA-N
XLogP4.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid (CID 70130714) is 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid is Cn1cncc1CCOC(c1ccc(F)cc1)c1ccc(C(=O)O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is BYOQFJDPHVDXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-30-15-28-14-20(30)12-13-33-24(17-4-8-19(27)9-5-17)22-11-10-21(25(31)32)23(29-22)16-2-6-18(26)7-3-16/h2-11,14-15,24H,12-13H2,1H3,(H,31,32).
What are the key properties of 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70130714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).