2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid

C25H21F2N3O3 — CID 70296863

IUPAC2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid
SMILESCc1ncc(C(COCc2ccc(C(=O)O)c(-c3ccc(F)cc3)n2)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C25H21F2N3O3/c1-15-28-12-23(29-15)22(16-2-6-18(26)7-3-16)14-33-13-20-10-11-21(25(31)32)24(30-20)17-4-8-19(27)9-5-17/h2-12,22H,13-14H2,1H3,(H,28,29)(H,31,32)
InChIKeyQNZSCJZHNPRWES-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.11
Rot. Bonds8

About 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid

2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 70296863) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid
PubChem CID70296863
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid
SMILESCc1ncc(C(COCc2ccc(C(=O)O)c(-c3ccc(F)cc3)n2)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C25H21F2N3O3/c1-15-28-12-23(29-15)22(16-2-6-18(26)7-3-16)14-33-13-20-10-11-21(25(31)32)24(30-20)17-4-8-19(27)9-5-17/h2-12,22H,13-14H2,1H3,(H,28,29)(H,31,32)
InChIKeyQNZSCJZHNPRWES-UHFFFAOYSA-N
XLogP5.11
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid (CID 70296863) is 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid is Cc1ncc(C(COCc2ccc(C(=O)O)c(-c3ccc(F)cc3)n2)c2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is QNZSCJZHNPRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-15-28-12-23(29-15)22(16-2-6-18(26)7-3-16)14-33-13-20-10-11-21(25(31)32)24(30-20)17-4-8-19(27)9-5-17/h2-12,22H,13-14H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid?
2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-5-yl)ethoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70296863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).