2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid

C26H27F3N2O3 — CID 69309640

IUPAC2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
SMILESCOc1ccc2ncc(F)c(CCCC(CN(C)CC=Cc3cc(F)ccc3F)C(=O)O)c2c1
InChIInChI=1S/C26H27F3N2O3/c1-31(12-4-6-17-13-19(27)8-10-23(17)28)16-18(26(32)33)5-3-7-21-22-14-20(34-2)9-11-25(22)30-15-24(21)29/h4,6,8-11,13-15,18H,3,5,7,12,16H2,1-2H3,(H,32,33)
InChIKeyNUOKQURLNLQMEK-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.33
Rot. Bonds11

About 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid

2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid (PubChem CID 69309640) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
PubChem CID69309640
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
SMILESCOc1ccc2ncc(F)c(CCCC(CN(C)CC=Cc3cc(F)ccc3F)C(=O)O)c2c1
InChIInChI=1S/C26H27F3N2O3/c1-31(12-4-6-17-13-19(27)8-10-23(17)28)16-18(26(32)33)5-3-7-21-22-14-20(34-2)9-11-25(22)30-15-24(21)29/h4,6,8-11,13-15,18H,3,5,7,12,16H2,1-2H3,(H,32,33)
InChIKeyNUOKQURLNLQMEK-UHFFFAOYSA-N
XLogP5.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
CID 11526102
ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
CID 91186222
5-(3-fluoro-6-methoxyquinolin-4-yl)-2-methylpentanoic acid
CID 150936100
[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
CID 11271385
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
N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
CID 69070647
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
CID 145147726
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
CID 67996305
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470168
tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182757

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The IUPAC name of 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid (CID 69309640) is 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid.
What is the SMILES notation for 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The canonical SMILES for 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid is COc1ccc2ncc(F)c(CCCC(CN(C)CC=Cc3cc(F)ccc3F)C(=O)O)c2c1.
What is the InChIKey of 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The InChIKey is NUOKQURLNLQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-31(12-4-6-17-13-19(27)8-10-23(17)28)16-18(26(32)33)5-3-7-21-22-14-20(34-2)9-11-25(22)30-15-24(21)29/h4,6,8-11,13-15,18H,3,5,7,12,16H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid has a molecular weight of 472.51 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid is sourced from PubChem (CID 69309640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).