3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid

C25H28FN3O3S — CID 21113178

IUPAC3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCSc4ccccn4)C3)c2c1
InChIInChI=1S/C25H28FN3O3S/c1-32-18-7-8-22-20(15-18)19(21(26)16-28-22)5-4-9-25(24(30)31)10-12-29(17-25)13-14-33-23-6-2-3-11-27-23/h2-3,6-8,11,15-16H,4-5,9-10,12-14,17H2,1H3,(H,30,31)
InChIKeyOXCAAACBZBMICN-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.67
Rot. Bonds10

About 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid

3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 21113178) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
PubChem CID21113178
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCSc4ccccn4)C3)c2c1
InChIInChI=1S/C25H28FN3O3S/c1-32-18-7-8-22-20(15-18)19(21(26)16-28-22)5-4-9-25(24(30)31)10-12-29(17-25)13-14-33-23-6-2-3-11-27-23/h2-3,6-8,11,15-16H,4-5,9-10,12-14,17H2,1H3,(H,30,31)
InChIKeyOXCAAACBZBMICN-UHFFFAOYSA-N
XLogP4.67
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
CID 90923145
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20797099
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
CID 20798054
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471662
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22470522
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid (CID 21113178) is 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid is COc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCSc4ccccn4)C3)c2c1.
What is the InChIKey of 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OXCAAACBZBMICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-32-18-7-8-22-20(15-18)19(21(26)16-28-22)5-4-9-25(24(30)31)10-12-29(17-25)13-14-33-23-6-2-3-11-27-23/h2-3,6-8,11,15-16H,4-5,9-10,12-14,17H2,1H3,(H,30,31).
What are the key properties of 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid?
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 21113178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).