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

C22H20BN3O6 — CID 168641208

IUPAC[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(B(O)O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H20BN3O6/c1-31-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)32-2)15-10-8-14(9-11-15)23(29)30/h3-11,17,29-30H,25H2,1-2H3
InChIKeyDZEHQUKAMIMCOX-UHFFFAOYSA-N
MW433.23 g/mol
LogP0.26
Rot. Bonds5

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

[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid (PubChem CID 168641208) has the molecular formula C22H20BN3O6 and a molecular weight of 433.23 g/mol. Its IUPAC name is [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
PubChem CID168641208
Molecular FormulaC22H20BN3O6
Molecular Weight433.23 g/mol
Exact Mass433.14
IUPAC Name[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(B(O)O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H20BN3O6/c1-31-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)32-2)15-10-8-14(9-11-15)23(29)30/h3-11,17,29-30H,25H2,1-2H3
InChIKeyDZEHQUKAMIMCOX-UHFFFAOYSA-N
XLogP0.26
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenoxy]phenyl]boronic acid
CID 168642509
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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
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-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid?
The IUPAC name of [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid (CID 168641208) is [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid?
The canonical SMILES for [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(B(O)O)cc2)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]phenyl]boronic acid?
The InChIKey is DZEHQUKAMIMCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BN3O6/c1-31-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)32-2)15-10-8-14(9-11-15)23(29)30/h3-11,17,29-30H,25H2,1-2H3.
What are the key properties of [4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid?
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid has a molecular weight of 433.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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]phenyl]boronic acid is sourced from PubChem (CID 168641208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).