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

C31H25F3N4O6S — CID 168642588

IUPACdimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H25F3N4O6S/c1-42-29(40)26-25(18-6-4-3-5-7-18)23(16-35)28(36)38(27(26)30(41)43-2)20-10-14-22(15-11-20)45-17-24(39)37-19-8-12-21(13-9-19)44-31(32,33)34/h3-15,25H,17,36H2,1-2H3,(H,37,39)
InChIKeyXKEUIKHOJDJNDR-UHFFFAOYSA-N
MW638.62 g/mol
LogP5.21
Rot. Bonds9

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

dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642588) has the molecular formula C31H25F3N4O6S and a molecular weight of 638.62 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642588
Molecular FormulaC31H25F3N4O6S
Molecular Weight638.62 g/mol
Exact Mass638.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H25F3N4O6S/c1-42-29(40)26-25(18-6-4-3-5-7-18)23(16-35)28(36)38(27(26)30(41)43-2)20-10-14-22(15-11-20)45-17-24(39)37-19-8-12-21(13-9-19)44-31(32,33)34/h3-15,25H,17,36H2,1-2H3,(H,37,39)
InChIKeyXKEUIKHOJDJNDR-UHFFFAOYSA-N
XLogP5.21
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-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 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
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-4-phenyl-1-[2-[4-(trifluoromethoxy)phenyl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168644330
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641438
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642646
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
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-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644127

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642588) is dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XKEUIKHOJDJNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O6S/c1-42-29(40)26-25(18-6-4-3-5-7-18)23(16-35)28(36)38(27(26)30(41)43-2)20-10-14-22(15-11-20)45-17-24(39)37-19-8-12-21(13-9-19)44-31(32,33)34/h3-15,25H,17,36H2,1-2H3,(H,37,39).
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 638.62 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).