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

C25H22FN3O4 — CID 168645128

IUPACdimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C3CC3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H22FN3O4/c1-32-24(30)21-20(15-6-4-3-5-7-15)18(13-27)23(28)29(22(21)25(31)33-2)16-10-11-19(26)17(12-16)14-8-9-14/h3-7,10-12,14,20H,8-9,28H2,1-2H3
InChIKeyFNWWDKYGBDBNDJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.60
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645128) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645128
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Namedimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C3CC3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H22FN3O4/c1-32-24(30)21-20(15-6-4-3-5-7-15)18(13-27)23(28)29(22(21)25(31)33-2)16-10-11-19(26)17(12-16)14-8-9-14/h3-7,10-12,14,20H,8-9,28H2,1-2H3
InChIKeyFNWWDKYGBDBNDJ-UHFFFAOYSA-N
XLogP3.60
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
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-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
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-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
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-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644114

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645128) is dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C3CC3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FNWWDKYGBDBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-32-24(30)21-20(15-6-4-3-5-7-15)18(13-27)23(28)29(22(21)25(31)33-2)16-10-11-19(26)17(12-16)14-8-9-14/h3-7,10-12,14,20H,8-9,28H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 447.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).