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

C29H20Cl2F3N3O6S — CID 168642501

IUPACdimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H20Cl2F3N3O6S/c1-42-27(38)24-23(15-6-4-3-5-7-15)18(14-35)26(36)37(25(24)28(39)43-2)21-12-19(29(32,33)34)20(31)13-22(21)44(40,41)17-10-8-16(30)9-11-17/h3-13,23H,36H2,1-2H3
InChIKeyLSLJDPWKSOWEKP-UHFFFAOYSA-N
MW666.46 g/mol
LogP5.74
Rot. Bonds6

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

dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642501) has the molecular formula C29H20Cl2F3N3O6S and a molecular weight of 666.46 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642501
Molecular FormulaC29H20Cl2F3N3O6S
Molecular Weight666.46 g/mol
Exact Mass665.04
IUPAC Namedimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H20Cl2F3N3O6S/c1-42-27(38)24-23(15-6-4-3-5-7-15)18(14-35)26(36)37(25(24)28(39)43-2)21-12-19(29(32,33)34)20(31)13-22(21)44(40,41)17-10-8-16(30)9-11-17/h3-13,23H,36H2,1-2H3
InChIKeyLSLJDPWKSOWEKP-UHFFFAOYSA-N
XLogP5.74
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642501) is dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is LSLJDPWKSOWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3O6S/c1-42-27(38)24-23(15-6-4-3-5-7-15)18(14-35)26(36)37(25(24)28(39)43-2)21-12-19(29(32,33)34)20(31)13-22(21)44(40,41)17-10-8-16(30)9-11-17/h3-13,23H,36H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 666.46 g/mol, XLogP of 5.74, 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-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).