(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid

C26H15Cl3FN3O3 — CID 146566754

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(F)cc3Cl)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C26H15Cl3FN3O3/c27-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)9-22(26(35)36)33-25(34)23-20(28)10-15(30)11-21(23)29/h1-8,10-11,22H,9H2,(H,33,34)(H,35,36)/t22-/m0/s1
InChIKeyGRFUGUCFEHPQLE-QFIPXVFZSA-N
MW542.78 g/mol
LogP6.30
Rot. Bonds6

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid (PubChem CID 146566754) has the molecular formula C26H15Cl3FN3O3 and a molecular weight of 542.78 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid
PubChem CID146566754
Molecular FormulaC26H15Cl3FN3O3
Molecular Weight542.78 g/mol
Exact Mass541.02
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(F)cc3Cl)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C26H15Cl3FN3O3/c27-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)9-22(26(35)36)33-25(34)23-20(28)10-15(30)11-21(23)29/h1-8,10-11,22H,9H2,(H,33,34)(H,35,36)/t22-/m0/s1
InChIKeyGRFUGUCFEHPQLE-QFIPXVFZSA-N
XLogP6.30
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
CID 10052832
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(pyridin-4-yl)quinolin-6-yl]propanoic acid
CID 10389798
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-[(2,6-difluorophenyl)formamido]propanoic acid
CID 10391292
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylphenyl)formamido]propanoic acid
CID 10435784
3-[2-(2-Chloro-6-fluorophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 10436625
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,4-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 23647525
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-difluorophenyl)quinolin-6-yl]propanoic acid
CID 23647526
3-{2-[2-Chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl}-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647534
2-[(2,6-Dichlorophenyl)formamido]-3-{2-[2-(trifluoromethyl)phenyl]quinolin-6-yl}propanoic acid
CID 9984573
2-[(2-Chloro-6-methylphenyl)formamido]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 10436492
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
CID 23647527
3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-(phenylformamido)propanoic acid
CID 23647536

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid (CID 146566754) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(F)cc3Cl)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid?
The InChIKey is GRFUGUCFEHPQLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H15Cl3FN3O3/c27-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)9-22(26(35)36)33-25(34)23-20(28)10-15(30)11-21(23)29/h1-8,10-11,22H,9H2,(H,33,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid has a molecular weight of 542.78 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-dichloro-4-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146566754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).