dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H29FN4O4 — CID 168644114

IUPACdimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCCC3C)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H29FN4O4/c1-17-9-7-8-14-32(17)22-13-12-19(15-21(22)29)33-25(28(35)37-3)24(27(34)36-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,10-13,15,17,23H,7-9,14,31H2,1-3H3
InChIKeyXIJCYGFPMUMKAK-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.10
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644114) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644114
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCCC3C)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H29FN4O4/c1-17-9-7-8-14-32(17)22-13-12-19(15-21(22)29)33-25(28(35)37-3)24(27(34)36-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,10-13,15,17,23H,7-9,14,31H2,1-3H3
InChIKeyXIJCYGFPMUMKAK-UHFFFAOYSA-N
XLogP4.10
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645128
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-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644235
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643670
dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641725
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644114) is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCCC3C)c(F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XIJCYGFPMUMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-17-9-7-8-14-32(17)22-13-12-19(15-21(22)29)33-25(28(35)37-3)24(27(34)36-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,10-13,15,17,23H,7-9,14,31H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 504.56 g/mol, XLogP of 4.10, 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-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).