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

C23H17Br2N3O6 — CID 168645504

IUPAC2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Br2N3O6/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)
InChIKeyGEZMWRKFWGPFCI-UHFFFAOYSA-N
MW591.21 g/mol
LogP3.81
Rot. Bonds5

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

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid (PubChem CID 168645504) has the molecular formula C23H17Br2N3O6 and a molecular weight of 591.21 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
PubChem CID168645504
Molecular FormulaC23H17Br2N3O6
Molecular Weight591.21 g/mol
Exact Mass588.95
IUPAC Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C(=O)O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17Br2N3O6/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)
InChIKeyGEZMWRKFWGPFCI-UHFFFAOYSA-N
XLogP3.81
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641522
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469

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-dibromobenzoic acid?
The IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid (CID 168645504) is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)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-dibromobenzoic acid?
The InChIKey is GEZMWRKFWGPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O6/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-dibromobenzoic acid?
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid has a molecular weight of 591.21 g/mol, XLogP of 3.81, 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-dibromobenzoic acid is sourced from PubChem (CID 168645504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).