1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid

C27H27F3N2O4 — CID 91551350

IUPAC1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2nc(C(O)CCC3(C(=O)O)CCN(CC=Cc4cc(F)ccc4F)C3)c(F)cc2c1
InChIInChI=1S/C27H27F3N2O4/c1-36-20-5-7-23-18(14-20)15-22(30)25(31-23)24(33)8-9-27(26(34)35)10-12-32(16-27)11-2-3-17-13-19(28)4-6-21(17)29/h2-7,13-15,24,33H,8-12,16H2,1H3,(H,34,35)
InChIKeyLITKLYXXRJLQRY-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.96
Rot. Bonds9

About 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid

1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid (PubChem CID 91551350) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid
PubChem CID91551350
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2nc(C(O)CCC3(C(=O)O)CCN(CC=Cc4cc(F)ccc4F)C3)c(F)cc2c1
InChIInChI=1S/C27H27F3N2O4/c1-36-20-5-7-23-18(14-20)15-22(30)25(31-23)24(33)8-9-27(26(34)35)10-12-32(16-27)11-2-3-17-13-19(28)4-6-21(17)29/h2-7,13-15,24,33H,8-12,16H2,1H3,(H,34,35)
InChIKeyLITKLYXXRJLQRY-UHFFFAOYSA-N
XLogP4.96
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid
CID 11442454
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22468836
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
[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
CID 11271385
methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
CID 11352113
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20798163
1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
CID 20797506
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20798016
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20798108
4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20797928
4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22469396

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid (CID 91551350) is 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid is COc1ccc2nc(C(O)CCC3(C(=O)O)CCN(CC=Cc4cc(F)ccc4F)C3)c(F)cc2c1.
What is the InChIKey of 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LITKLYXXRJLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-36-20-5-7-23-18(14-20)15-22(30)25(31-23)24(33)8-9-27(26(34)35)10-12-32(16-27)11-2-3-17-13-19(28)4-6-21(17)29/h2-7,13-15,24,33H,8-12,16H2,1H3,(H,34,35).
What are the key properties of 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid?
1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91551350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).