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

C24H22FN3O5 — CID 168642942

IUPACdimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F
InChIInChI=1S/C24H22FN3O5/c1-4-33-18-11-10-15(12-17(18)25)28-21(24(30)32-3)20(23(29)31-2)19(16(13-26)22(28)27)14-8-6-5-7-9-14/h5-12,19H,4,27H2,1-3H3
InChIKeyDRSJRVNOQWKKKS-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.12
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642942) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642942
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Namedimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F
InChIInChI=1S/C24H22FN3O5/c1-4-33-18-11-10-15(12-17(18)25)28-21(24(30)32-3)20(23(29)31-2)19(16(13-26)22(28)27)14-8-6-5-7-9-14/h5-12,19H,4,27H2,1-3H3
InChIKeyDRSJRVNOQWKKKS-UHFFFAOYSA-N
XLogP3.12
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643978
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644704
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
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-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645128
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
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-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642942) is dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DRSJRVNOQWKKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-4-33-18-11-10-15(12-17(18)25)28-21(24(30)32-3)20(23(29)31-2)19(16(13-26)22(28)27)14-8-6-5-7-9-14/h5-12,19H,4,27H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 451.45 g/mol, XLogP of 3.12, 6 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-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).