dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H24N4O4 — CID 168642356

IUPACdimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2-n2cccc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-17-11-12-20(30-13-7-8-14-30)21(15-17)31-24(27(33)35-3)23(26(32)34-2)22(19(16-28)25(31)29)18-9-5-4-6-10-18/h4-15,22H,29H2,1-3H3
InChIKeyTYXLOEPSANRSBJ-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.68
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642356) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642356
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Namedimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2-n2cccc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-17-11-12-20(30-13-7-8-14-30)21(15-17)31-24(27(33)35-3)23(26(32)34-2)22(19(16-28)25(31)29)18-9-5-4-6-10-18/h4-15,22H,29H2,1-3H3
InChIKeyTYXLOEPSANRSBJ-UHFFFAOYSA-N
XLogP3.68
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643154
dimethyl 6-amino-5-cyano-1-[5-methyl-2-(pentanoylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641969
dimethyl 6-amino-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642026
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642356) is dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2-n2cccc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is TYXLOEPSANRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-17-11-12-20(30-13-7-8-14-30)21(15-17)31-24(27(33)35-3)23(26(32)34-2)22(19(16-28)25(31)29)18-9-5-4-6-10-18/h4-15,22H,29H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).