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

C27H29FN2O4S — CID 129454525

IUPAC2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C27H29FN2O4S/c28-22-13-10-21(11-14-22)12-16-24-23(27(31)32)15-17-25(29-24)26-9-4-18-30(26)35(33,34)19-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,13-15,17,26H,4-5,8-9,12,16,18-19H2,(H,31,32)/t26-/m0/s1
InChIKeyFCPBEDXFVWGCMR-SANMLTNESA-N
MW496.60 g/mol
LogP4.80
Rot. Bonds10

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

2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 129454525) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
PubChem CID129454525
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C27H29FN2O4S/c28-22-13-10-21(11-14-22)12-16-24-23(27(31)32)15-17-25(29-24)26-9-4-18-30(26)35(33,34)19-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,13-15,17,26H,4-5,8-9,12,16,18-19H2,(H,31,32)/t26-/m0/s1
InChIKeyFCPBEDXFVWGCMR-SANMLTNESA-N
XLogP4.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
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-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162021
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134
6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 129455743
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
2-benzyl-6-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110254506
2-[(2S)-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-pyrrole
CID 96545725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 129454525) is 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc([C@@H]2CCCN2S(=O)(=O)CCCc2ccccc2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is FCPBEDXFVWGCMR-SANMLTNESA-N. The full InChI is InChI=1S/C27H29FN2O4S/c28-22-13-10-21(11-14-22)12-16-24-23(27(31)32)15-17-25(29-24)26-9-4-18-30(26)35(33,34)19-5-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,13-15,17,26H,4-5,8-9,12,16,18-19H2,(H,31,32)/t26-/m0/s1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid?
2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129454525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).