3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid

C23H18ClN3O6 — CID 168645645

IUPAC3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18ClN3O6/c1-32-22(30)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)23(31)33-2)16-10-13(21(28)29)8-9-15(16)24/h3-10,17H,26H2,1-2H3,(H,28,29)
InChIKeyXZKNRJMZZXHWBV-UHFFFAOYSA-N
MW467.87 g/mol
LogP2.94
Rot. Bonds5

About 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid (PubChem CID 168645645) has the molecular formula C23H18ClN3O6 and a molecular weight of 467.87 g/mol. Its IUPAC name is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
PubChem CID168645645
Molecular FormulaC23H18ClN3O6
Molecular Weight467.87 g/mol
Exact Mass467.09
IUPAC Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18ClN3O6/c1-32-22(30)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)23(31)33-2)16-10-13(21(28)29)8-9-15(16)24/h3-10,17H,26H2,1-2H3,(H,28,29)
InChIKeyXZKNRJMZZXHWBV-UHFFFAOYSA-N
XLogP2.94
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642612
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(5-chloro-4-cyano-2-iodophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644904
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644281
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid (CID 168645645) is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid?
The InChIKey is XZKNRJMZZXHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6/c1-32-22(30)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)23(31)33-2)16-10-13(21(28)29)8-9-15(16)24/h3-10,17H,26H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid?
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid has a molecular weight of 467.87 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 168645645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).