(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C25H15Cl2F3N2O3 — CID 146565387

IUPAC(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C25H15Cl2F3N2O3/c26-16-10-13(28)11-17(27)21(16)15-7-6-12(14-3-2-8-31-23(14)15)9-20(25(34)35)32-24(33)22-18(29)4-1-5-19(22)30/h1-8,10-11,20H,9H2,(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyPYUOZYFFXWROIW-FQEVSTJZSA-N
MW519.31 g/mol
LogP6.05
Rot. Bonds6

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

(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146565387) has the molecular formula C25H15Cl2F3N2O3 and a molecular weight of 519.31 g/mol. Its IUPAC name is (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146565387
Molecular FormulaC25H15Cl2F3N2O3
Molecular Weight519.31 g/mol
Exact Mass518.04
IUPAC Name(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C25H15Cl2F3N2O3/c26-16-10-13(28)11-17(27)21(16)15-7-6-12(14-3-2-8-31-23(14)15)9-20(25(34)35)32-24(33)22-18(29)4-1-5-19(22)30/h1-8,10-11,20H,9H2,(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyPYUOZYFFXWROIW-FQEVSTJZSA-N
XLogP6.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.31
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146565387) is (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is PYUOZYFFXWROIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H15Cl2F3N2O3/c26-16-10-13(28)11-17(27)21(16)15-7-6-12(14-3-2-8-31-23(14)15)9-20(25(34)35)32-24(33)22-18(29)4-1-5-19(22)30/h1-8,10-11,20H,9H2,(H,32,33)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 519.31 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146565387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).