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

C34H29FN4O5 — CID 168644828

IUPACdimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC2=CC(=O)CC(c3ccc(F)cc3)C2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C34H29FN4O5/c1-43-33(41)30-29(21-8-4-3-5-9-21)26(19-36)32(37)39(31(30)34(42)44-2)28-11-7-6-10-27(28)38-24-16-22(17-25(40)18-24)20-12-14-23(35)15-13-20/h3-15,18,22,29,38H,16-17,37H2,1-2H3
InChIKeyUQPMYKKJQRJZEG-UHFFFAOYSA-N
MW592.63 g/mol
LogP5.17
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644828) has the molecular formula C34H29FN4O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644828
Molecular FormulaC34H29FN4O5
Molecular Weight592.63 g/mol
Exact Mass592.21
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC2=CC(=O)CC(c3ccc(F)cc3)C2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C34H29FN4O5/c1-43-33(41)30-29(21-8-4-3-5-9-21)26(19-36)32(37)39(31(30)34(42)44-2)28-11-7-6-10-27(28)38-24-16-22(17-25(40)18-24)20-12-14-23(35)15-13-20/h3-15,18,22,29,38H,16-17,37H2,1-2H3
InChIKeyUQPMYKKJQRJZEG-UHFFFAOYSA-N
XLogP5.17
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
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-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643567
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641277
dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644608
dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644954

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644828) is dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2NC2=CC(=O)CC(c3ccc(F)cc3)C2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UQPMYKKJQRJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O5/c1-43-33(41)30-29(21-8-4-3-5-9-21)26(19-36)32(37)39(31(30)34(42)44-2)28-11-7-6-10-27(28)38-24-16-22(17-25(40)18-24)20-12-14-23(35)15-13-20/h3-15,18,22,29,38H,16-17,37H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 592.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-[[5-(4-fluorophenyl)-3-oxocyclohexen-1-yl]amino]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).