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

C26H19F4N5O4 — CID 168644235

IUPACdimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(F)(F)F)n3)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H19F4N5O4/c1-38-24(36)21-20(14-6-4-3-5-7-14)16(13-31)23(32)35(22(21)25(37)39-2)15-8-9-18(17(27)12-15)34-11-10-19(33-34)26(28,29)30/h3-12,20H,32H2,1-2H3
InChIKeyZSBOSKIEOPTKBM-UHFFFAOYSA-N
MW541.46 g/mol
LogP3.93
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644235) has the molecular formula C26H19F4N5O4 and a molecular weight of 541.46 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644235
Molecular FormulaC26H19F4N5O4
Molecular Weight541.46 g/mol
Exact Mass541.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(F)(F)F)n3)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H19F4N5O4/c1-38-24(36)21-20(14-6-4-3-5-7-14)16(13-31)23(32)35(22(21)25(37)39-2)15-8-9-18(17(27)12-15)34-11-10-19(33-34)26(28,29)30/h3-12,20H,32H2,1-2H3
InChIKeyZSBOSKIEOPTKBM-UHFFFAOYSA-N
XLogP3.93
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
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-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645785
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-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643670
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644114
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
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-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
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-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644235) is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3ccc(C(F)(F)F)n3)c(F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ZSBOSKIEOPTKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O4/c1-38-24(36)21-20(14-6-4-3-5-7-14)16(13-31)23(32)35(22(21)25(37)39-2)15-8-9-18(17(27)12-15)34-11-10-19(33-34)26(28,29)30/h3-12,20H,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 541.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).