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

C23H17ClF3N3O5 — CID 168641438

IUPACdimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17ClF3N3O5/c1-33-21(31)18-17(12-6-4-3-5-7-12)14(11-28)20(29)30(19(18)22(32)34-2)16-9-8-13(10-15(16)24)35-23(25,26)27/h3-10,17H,29H2,1-2H3
InChIKeyIVWJZRYAZPILQI-UHFFFAOYSA-N
MW507.85 g/mol
LogP4.14
Rot. Bonds5

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

dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641438) has the molecular formula C23H17ClF3N3O5 and a molecular weight of 507.85 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641438
Molecular FormulaC23H17ClF3N3O5
Molecular Weight507.85 g/mol
Exact Mass507.08
IUPAC Namedimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H17ClF3N3O5/c1-33-21(31)18-17(12-6-4-3-5-7-12)14(11-28)20(29)30(19(18)22(32)34-2)16-9-8-13(10-15(16)24)35-23(25,26)27/h3-10,17H,29H2,1-2H3
InChIKeyIVWJZRYAZPILQI-UHFFFAOYSA-N
XLogP4.14
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-[4-(trifluoromethoxy)phenyl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168644330
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644281
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
dimethyl 6-amino-1-(5-chloro-4-cyano-2-iodophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644904

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641438) is dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is IVWJZRYAZPILQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5/c1-33-21(31)18-17(12-6-4-3-5-7-12)14(11-28)20(29)30(19(18)22(32)34-2)16-9-8-13(10-15(16)24)35-23(25,26)27/h3-10,17H,29H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 507.85 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).