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

C23H17Cl2N3O6 — CID 168645480

IUPAC2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Cl)cc2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)14(10-26)20(27)28(19(17)23(32)34-2)18-13(21(29)30)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3,(H,29,30)
InChIKeyURTFOZJKPOUOLG-UHFFFAOYSA-N
MW502.31 g/mol
LogP3.59
Rot. Bonds5

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

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid (PubChem CID 168645480) has the molecular formula C23H17Cl2N3O6 and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
PubChem CID168645480
Molecular FormulaC23H17Cl2N3O6
Molecular Weight502.31 g/mol
Exact Mass501.05
IUPAC Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Cl)cc2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)14(10-26)20(27)28(19(17)23(32)34-2)18-13(21(29)30)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3,(H,29,30)
InChIKeyURTFOZJKPOUOLG-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 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641444
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645276
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid
CID 168642756
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid (CID 168645480) is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Cl)cc2C(=O)O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid?
The InChIKey is URTFOZJKPOUOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6/c1-33-22(31)17-16(11-6-4-3-5-7-11)14(10-26)20(27)28(19(17)23(32)34-2)18-13(21(29)30)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid?
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-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 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 168645480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).