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

C24H19FN4O4 — CID 168645296

IUPACdimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(CC#N)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H19FN4O4/c1-32-23(30)20-19(15-6-4-3-5-7-15)18(13-27)22(28)29(21(20)24(31)33-2)17-11-14(8-9-26)10-16(25)12-17/h3-7,10-12,19H,8,28H2,1-2H3
InChIKeyKFKHQVUFNWQUGW-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.79
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645296) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645296
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(CC#N)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H19FN4O4/c1-32-23(30)20-19(15-6-4-3-5-7-15)18(13-27)22(28)29(21(20)24(31)33-2)17-11-14(8-9-26)10-16(25)12-17/h3-7,10-12,19H,8,28H2,1-2H3
InChIKeyKFKHQVUFNWQUGW-UHFFFAOYSA-N
XLogP2.79
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
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-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643881
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 dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645296) is dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(CC#N)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KFKHQVUFNWQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-32-23(30)20-19(15-6-4-3-5-7-15)18(13-27)22(28)29(21(20)24(31)33-2)17-11-14(8-9-26)10-16(25)12-17/h3-7,10-12,19H,8,28H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 446.44 g/mol, XLogP of 2.79, 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-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).