2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid

C25H16F3N3O2 — CID 70327009

IUPAC2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCC(Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3F)cc2)nc2ccc(F)cc12)C(=O)O
InChIInChI=1S/C25H16F3N3O2/c1-13(25(32)33)30-24-19-10-16(26)7-9-22(19)31-23(20(24)12-29)15-4-2-14(3-5-15)18-8-6-17(27)11-21(18)28/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyUKYQTHBNRKZWDS-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.74
Rot. Bonds5

About 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid

2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (PubChem CID 70327009) has the molecular formula C25H16F3N3O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
PubChem CID70327009
Molecular FormulaC25H16F3N3O2
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCC(Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3F)cc2)nc2ccc(F)cc12)C(=O)O
InChIInChI=1S/C25H16F3N3O2/c1-13(25(32)33)30-24-19-10-16(26)7-9-22(19)31-23(20(24)12-29)15-4-2-14(3-5-15)18-8-6-17(27)11-21(18)28/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyUKYQTHBNRKZWDS-UHFFFAOYSA-N
XLogP5.74
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid
CID 70328146
2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid
CID 143206536
2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid
CID 143206598
(2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid
CID 143206583
3-cyano-6-(2,4-difluorophenyl)-2-methylpyridine-4-carboxylic acid
CID 134083419
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 86309017
4-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]-3-fluorobenzoic acid
CID 168590135
(2R)-2-[(4,6-difluoropyrimidin-2-yl)amino]propanoic acid
CID 6935115
2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 170879935
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-N-methylsulfonylquinoline-4-carboxamide
CID 162659635
6-fluoro-2-[4-(4-hydroxyphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 136722831
2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid
CID 67789209

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (CID 70327009) is 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is CC(Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3F)cc2)nc2ccc(F)cc12)C(=O)O.
What is the InChIKey of 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The InChIKey is UKYQTHBNRKZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2/c1-13(25(32)33)30-24-19-10-16(26)7-9-22(19)31-23(20(24)12-29)15-4-2-14(3-5-15)18-8-6-17(27)11-21(18)28/h2-11,13H,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid has a molecular weight of 447.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-2-[4-(2,4-difluorophenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 70327009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).