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

C23H17Cl2N3O6 — CID 168642547

IUPAC3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(Cl)c2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)23(32)34-2)15-9-12(21(29)30)8-14(24)18(15)25/h3-9,16H,27H2,1-2H3,(H,29,30)
InChIKeyADNHDZQKVOKUMB-UHFFFAOYSA-N
MW502.31 g/mol
LogP3.59
Rot. Bonds5

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

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid (PubChem CID 168642547) has the molecular formula C23H17Cl2N3O6 and a molecular weight of 502.31 g/mol. Its IUPAC name is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
PubChem CID168642547
Molecular FormulaC23H17Cl2N3O6
Molecular Weight502.31 g/mol
Exact Mass501.05
IUPAC Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(Cl)c2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)23(32)34-2)15-9-12(21(29)30)8-14(24)18(15)25/h3-9,16H,27H2,1-2H3,(H,29,30)
InChIKeyADNHDZQKVOKUMB-UHFFFAOYSA-N
XLogP3.59
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
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-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532
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-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
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]-4,5-dichlorobenzoic acid?
The IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid (CID 168642547) is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid.
What is the SMILES notation for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid?
The canonical SMILES for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(Cl)c2Cl)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]-4,5-dichlorobenzoic acid?
The InChIKey is ADNHDZQKVOKUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)23(32)34-2)15-9-12(21(29)30)8-14(24)18(15)25/h3-9,16H,27H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid?
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid has a molecular weight of 502.31 g/mol, XLogP of 3.59, 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]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 168642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).