dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H21BrN4O5 — CID 168641308

IUPACdimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(=O)c2ccccn2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H21BrN4O5/c1-37-27(35)23-22(16-8-4-3-5-9-16)19(15-30)26(31)33(24(23)28(36)38-2)21-12-11-17(29)14-18(21)25(34)20-10-6-7-13-32-20/h3-14,22H,31H2,1-2H3
InChIKeyYGOLPSACDBJLBN-UHFFFAOYSA-N
MW573.40 g/mol
LogP3.97
Rot. Bonds6

About dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641308) has the molecular formula C28H21BrN4O5 and a molecular weight of 573.40 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641308
Molecular FormulaC28H21BrN4O5
Molecular Weight573.40 g/mol
Exact Mass572.07
IUPAC Namedimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(=O)c2ccccn2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H21BrN4O5/c1-37-27(35)23-22(16-8-4-3-5-9-16)19(15-30)26(31)33(24(23)28(36)38-2)21-12-11-17(29)14-18(21)25(34)20-10-6-7-13-32-20/h3-14,22H,31H2,1-2H3
InChIKeyYGOLPSACDBJLBN-UHFFFAOYSA-N
XLogP3.97
TPSA135.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641308) is dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(=O)c2ccccn2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is YGOLPSACDBJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O5/c1-37-27(35)23-22(16-8-4-3-5-9-16)19(15-30)26(31)33(24(23)28(36)38-2)21-12-11-17(29)14-18(21)25(34)20-10-6-7-13-32-20/h3-14,22H,31H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 573.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).