2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C25H17Cl4N3O3 — CID 23647535

IUPAC2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cc(Cl)c(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)n1
InChIInChI=1S/C25H17Cl4N3O3/c1-12-9-17(28)22(23(29)30-12)24(33)32-20(25(34)35)11-13-5-7-18-14(10-13)6-8-19(31-18)21-15(26)3-2-4-16(21)27/h2-10,20H,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyVQROSQYIAGWBBN-UHFFFAOYSA-N
MW549.24 g/mol
LogP6.64
Rot. Bonds6

About 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 23647535) has the molecular formula C25H17Cl4N3O3 and a molecular weight of 549.24 g/mol. Its IUPAC name is 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID23647535
Molecular FormulaC25H17Cl4N3O3
Molecular Weight549.24 g/mol
Exact Mass547.00
IUPAC Name2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCc1cc(Cl)c(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)n1
InChIInChI=1S/C25H17Cl4N3O3/c1-12-9-17(28)22(23(29)30-12)24(33)32-20(25(34)35)11-13-5-7-18-14(10-13)6-8-19(31-18)21-15(26)3-2-4-16(21)27/h2-10,20H,11H2,1H3,(H,32,33)(H,34,35)
InChIKeyVQROSQYIAGWBBN-UHFFFAOYSA-N
XLogP6.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.24
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 23647535) is 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is Cc1cc(Cl)c(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)n1.
What is the InChIKey of 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is VQROSQYIAGWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl4N3O3/c1-12-9-17(28)22(23(29)30-12)24(33)32-20(25(34)35)11-13-5-7-18-14(10-13)6-8-19(31-18)21-15(26)3-2-4-16(21)27/h2-10,20H,11H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 549.24 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-6-methylpyridine-3-carbonyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).