dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C28H20ClF3N4O5 — CID 168641439

IUPACdimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3C(F)(F)F)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H20ClF3N4O5/c1-39-26(37)22-21(15-7-4-3-5-8-15)17(14-33)24(34)36(23(22)27(38)40-2)16-10-11-20(19(29)13-16)41-25-18(28(30,31)32)9-6-12-35-25/h3-13,21H,34H2,1-2H3
InChIKeyVYQFNCKGWIAQLZ-UHFFFAOYSA-N
MW584.94 g/mol
LogP5.44
Rot. Bonds6

About dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641439) has the molecular formula C28H20ClF3N4O5 and a molecular weight of 584.94 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641439
Molecular FormulaC28H20ClF3N4O5
Molecular Weight584.94 g/mol
Exact Mass584.11
IUPAC Namedimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3C(F)(F)F)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H20ClF3N4O5/c1-39-26(37)22-21(15-7-4-3-5-8-15)17(14-33)24(34)36(23(22)27(38)40-2)16-10-11-20(19(29)13-16)41-25-18(28(30,31)32)9-6-12-35-25/h3-13,21H,34H2,1-2H3
InChIKeyVYQFNCKGWIAQLZ-UHFFFAOYSA-N
XLogP5.44
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644775
dimethyl 6-amino-1-[4-(1,3-benzoxazol-4-yloxy)-3-chlorophenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644870
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
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-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
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-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641439) is dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ncccc3C(F)(F)F)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VYQFNCKGWIAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O5/c1-39-26(37)22-21(15-7-4-3-5-8-15)17(14-33)24(34)36(23(22)27(38)40-2)16-10-11-20(19(29)13-16)41-25-18(28(30,31)32)9-6-12-35-25/h3-13,21H,34H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 584.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).