6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid

C25H32FNO3 — CID 121251396

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(C3CC(C)(C)CC3(C)C)n2)c1
InChIInChI=1S/C25H32FNO3/c1-15(2)13-30-18-10-16(9-17(26)11-18)21-8-7-19(23(28)29)22(27-21)20-12-24(3,4)14-25(20,5)6/h7-11,15,20H,12-14H2,1-6H3,(H,28,29)
InChIKeyBWHMTKBCIHBMPI-UHFFFAOYSA-N
MW413.53 g/mol
LogP6.55
Rot. Bonds6

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid (PubChem CID 121251396) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid
PubChem CID121251396
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(C3CC(C)(C)CC3(C)C)n2)c1
InChIInChI=1S/C25H32FNO3/c1-15(2)13-30-18-10-16(9-17(26)11-18)21-8-7-19(23(28)29)22(27-21)20-12-24(3,4)14-25(20,5)6/h7-11,15,20H,12-14H2,1-6H3,(H,28,29)
InChIKeyBWHMTKBCIHBMPI-UHFFFAOYSA-N
XLogP6.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid (CID 121251396) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid is CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(C3CC(C)(C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid?
The InChIKey is BWHMTKBCIHBMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-15(2)13-30-18-10-16(9-17(26)11-18)21-8-7-19(23(28)29)22(27-21)20-12-24(3,4)14-25(20,5)6/h7-11,15,20H,12-14H2,1-6H3,(H,28,29).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid has a molecular weight of 413.53 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4,4-tetramethylcyclopentyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 121251396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).