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

C24H20ClN3O6 — CID 168642756

IUPAC2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H20ClN3O6/c1-12-9-10-15(25)17(22(29)30)19(12)28-20(24(32)34-3)18(23(31)33-2)16(14(11-26)21(28)27)13-7-5-4-6-8-13/h4-10,16H,27H2,1-3H3,(H,29,30)
InChIKeyCZDRXUOBHOYCTM-UHFFFAOYSA-N
MW481.89 g/mol
LogP3.24
Rot. Bonds5

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

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid (PubChem CID 168642756) has the molecular formula C24H20ClN3O6 and a molecular weight of 481.89 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid
PubChem CID168642756
Molecular FormulaC24H20ClN3O6
Molecular Weight481.89 g/mol
Exact Mass481.10
IUPAC Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H20ClN3O6/c1-12-9-10-15(25)17(22(29)30)19(12)28-20(24(32)34-3)18(23(31)33-2)16(14(11-26)21(28)27)13-7-5-4-6-8-13/h4-10,16H,27H2,1-3H3,(H,29,30)
InChIKeyCZDRXUOBHOYCTM-UHFFFAOYSA-N
XLogP3.24
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643081
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643545
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
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]-6-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid (CID 168642756) is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C(=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]-6-chloro-3-methylbenzoic acid?
The InChIKey is CZDRXUOBHOYCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6/c1-12-9-10-15(25)17(22(29)30)19(12)28-20(24(32)34-3)18(23(31)33-2)16(14(11-26)21(28)27)13-7-5-4-6-8-13/h4-10,16H,27H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid?
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-6-chloro-3-methylbenzoic acid has a molecular weight of 481.89 g/mol, XLogP of 3.24, 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]-6-chloro-3-methylbenzoic acid is sourced from PubChem (CID 168642756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).