2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid

C28H18F3N3O3 — CID 146566997

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccc(F)c3cccnc23)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H18F3N3O3/c29-20-11-10-18(26-19(20)5-3-13-33-26)17-9-8-15(16-4-2-12-32-25(16)17)14-23(28(36)37)34-27(35)24-21(30)6-1-7-22(24)31/h1-13,23H,14H2,(H,34,35)(H,36,37)
InChIKeyGQQBWBQUPBJABO-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.29
Rot. Bonds6

About 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid (PubChem CID 146566997) has the molecular formula C28H18F3N3O3 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
PubChem CID146566997
Molecular FormulaC28H18F3N3O3
Molecular Weight501.46 g/mol
Exact Mass501.13
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccc(F)c3cccnc23)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H18F3N3O3/c29-20-11-10-18(26-19(20)5-3-13-33-26)17-9-8-15(16-4-2-12-32-25(16)17)14-23(28(36)37)34-27(35)24-21(30)6-1-7-22(24)31/h1-13,23H,14H2,(H,34,35)(H,36,37)
InChIKeyGQQBWBQUPBJABO-UHFFFAOYSA-N
XLogP5.29
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614487
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 146584593
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
CID 146614493
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
CID 146615318
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615045
3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
CID 146567193

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid (CID 146566997) is 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid is O=C(NC(Cc1ccc(-c2ccc(F)c3cccnc23)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid?
The InChIKey is GQQBWBQUPBJABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O3/c29-20-11-10-18(26-19(20)5-3-13-33-26)17-9-8-15(16-4-2-12-32-25(16)17)14-23(28(36)37)34-27(35)24-21(30)6-1-7-22(24)31/h1-13,23H,14H2,(H,34,35)(H,36,37).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid has a molecular weight of 501.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).