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

C23H16F2N4O8 — CID 168641304

IUPAC4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c([N+](=O)[O-])cc(C(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16F2N4O8/c1-36-22(32)15-14(10-6-4-3-5-7-10)12(9-26)20(27)28(19(15)23(33)37-2)18-13(29(34)35)8-11(21(30)31)16(24)17(18)25/h3-8,14H,27H2,1-2H3,(H,30,31)
InChIKeyAZZSYMBJFDBGLK-UHFFFAOYSA-N
MW514.40 g/mol
LogP2.47
Rot. Bonds6

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

4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid (PubChem CID 168641304) has the molecular formula C23H16F2N4O8 and a molecular weight of 514.40 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
PubChem CID168641304
Molecular FormulaC23H16F2N4O8
Molecular Weight514.40 g/mol
Exact Mass514.09
IUPAC Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c([N+](=O)[O-])cc(C(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16F2N4O8/c1-36-22(32)15-14(10-6-4-3-5-7-10)12(9-26)20(27)28(19(15)23(33)37-2)18-13(29(34)35)8-11(21(30)31)16(24)17(18)25/h3-8,14H,27H2,1-2H3,(H,30,31)
InChIKeyAZZSYMBJFDBGLK-UHFFFAOYSA-N
XLogP2.47
TPSA186.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-1-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643018
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-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
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]-3,5-dichlorobenzoic acid
CID 168645480
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-5-cyano-1-[4-fluoro-5-nitro-2-(4-oxopent-2-en-2-ylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645116
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid?
The IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid (CID 168641304) is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c([N+](=O)[O-])cc(C(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid?
The InChIKey is AZZSYMBJFDBGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O8/c1-36-22(32)15-14(10-6-4-3-5-7-10)12(9-26)20(27)28(19(15)23(33)37-2)18-13(29(34)35)8-11(21(30)31)16(24)17(18)25/h3-8,14H,27H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid?
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid has a molecular weight of 514.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluoro-5-nitrobenzoic acid is sourced from PubChem (CID 168641304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).