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

C28H24BN3O7 — CID 168642509

IUPAC[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(B(O)O)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H24BN3O7/c1-37-27(33)24-23(17-6-4-3-5-7-17)22(16-30)26(31)32(25(24)28(34)38-2)19-10-14-21(15-11-19)39-20-12-8-18(9-13-20)29(35)36/h3-15,23,35-36H,31H2,1-2H3
InChIKeyYMINXAHHEDAISC-UHFFFAOYSA-N
MW525.33 g/mol
LogP2.06
Rot. Bonds7

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

[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid (PubChem CID 168642509) has the molecular formula C28H24BN3O7 and a molecular weight of 525.33 g/mol. Its IUPAC name is [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid
PubChem CID168642509
Molecular FormulaC28H24BN3O7
Molecular Weight525.33 g/mol
Exact Mass525.17
IUPAC Name[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(B(O)O)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H24BN3O7/c1-37-27(33)24-23(17-6-4-3-5-7-17)22(16-30)26(31)32(25(24)28(34)38-2)19-10-14-21(15-11-19)39-20-12-8-18(9-13-20)29(35)36/h3-15,23,35-36H,31H2,1-2H3
InChIKeyYMINXAHHEDAISC-UHFFFAOYSA-N
XLogP2.06
TPSA155.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.33
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid?
The IUPAC name of [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid (CID 168642509) is [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid?
The canonical SMILES for [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(B(O)O)cc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid?
The InChIKey is YMINXAHHEDAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BN3O7/c1-37-27(33)24-23(17-6-4-3-5-7-17)22(16-30)26(31)32(25(24)28(34)38-2)19-10-14-21(15-11-19)39-20-12-8-18(9-13-20)29(35)36/h3-15,23,35-36H,31H2,1-2H3.
What are the key properties of [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid?
[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid has a molecular weight of 525.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid is sourced from PubChem (CID 168642509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).