2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid

C23H27FN2O3 — CID 110162021

IUPAC2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN2O3/c1-15(2)14-22(27)26-13-3-4-21(26)20-12-10-18(23(28)29)19(25-20)11-7-16-5-8-17(24)9-6-16/h5-6,8-10,12,15,21H,3-4,7,11,13-14H2,1-2H3,(H,28,29)
InChIKeyCFJQZQVLHCVIMV-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.41
Rot. Bonds7

About 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid

2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110162021) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
PubChem CID110162021
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN2O3/c1-15(2)14-22(27)26-13-3-4-21(26)20-12-10-18(23(28)29)19(25-20)11-7-16-5-8-17(24)9-6-16/h5-6,8-10,12,15,21H,3-4,7,11,13-14H2,1-2H3,(H,28,29)
InChIKeyCFJQZQVLHCVIMV-UHFFFAOYSA-N
XLogP4.41
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 110162019
2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 129454525
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110254562
2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110166565
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
1-[(2R)-2-(4-amino-2-methylpyrido[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837288

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 110162021) is 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is CC(C)CC(=O)N1CCCC1c1ccc(C(=O)O)c(CCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is CFJQZQVLHCVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(2)14-22(27)26-13-3-4-21(26)20-12-10-18(23(28)29)19(25-20)11-7-16-5-8-17(24)9-6-16/h5-6,8-10,12,15,21H,3-4,7,11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110162021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).