6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid

C23H29FN2O3 — CID 121253116

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3CC(C)CC3(C)C)n2)c1
InChIInChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28)
InChIKeyQEDJPOBUNDAJDA-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.25
Rot. Bonds6

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 121253116) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
PubChem CID121253116
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3CC(C)CC3(C)C)n2)c1
InChIInChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28)
InChIKeyQEDJPOBUNDAJDA-UHFFFAOYSA-N
XLogP5.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid
CID 25006094
6-[Ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
CID 73775427
6-[Ethyl-(4-isopropyl-3-propoxyphenyl)amino]nicotinic acid
CID 25006098
6-[Ethyl-(4-isopropyl-3-pentyloxyphenyl)amino]nicotinic acid
CID 49870965
4-Methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 162659936
2-[3-[[2-(Trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162666593
6-{Ethyl-[4-isopropyl-3-(2-methylallyloxy)phenyl]amino}nicotinic acid
CID 53319895
6-{Ethyl-[4-isopropyl-3-(2,2,2-trifluoroethoxy)phenyl]amino}nicotinic acid
CID 53319896
6-[(3-Butoxy-4-isopropylphenyl)-ethylamino]nicotinic acid
CID 53322528
6-{Ethyl-[4-isopropyl-3-(3-methyl-but-2-enyloxy)phenyl]amino}nicotinic acid
CID 53325142
methyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523844
6-[N-ethyl-3-(3-fluoro-2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
CID 118736632

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid (CID 121253116) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid is CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3CC(C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is QEDJPOBUNDAJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 400.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 121253116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).