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

C23H16ClF3IN3O4 — CID 168645276

IUPACdimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(F)F)cc2I)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16ClF3IN3O4/c1-34-21(32)17-16(11-6-4-3-5-7-11)13(10-29)20(30)31(19(17)22(33)35-2)18-14(24)8-12(9-15(18)28)23(25,26)27/h3-9,16H,30H2,1-2H3
InChIKeyUWQRENFXICXGIE-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.86
Rot. Bonds4

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

dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645276) has the molecular formula C23H16ClF3IN3O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645276
Molecular FormulaC23H16ClF3IN3O4
Molecular Weight617.75 g/mol
Exact Mass616.98
IUPAC Namedimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(F)F)cc2I)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16ClF3IN3O4/c1-34-21(32)17-16(11-6-4-3-5-7-11)13(10-29)20(30)31(19(17)22(33)35-2)18-14(24)8-12(9-15(18)28)23(25,26)27/h3-9,16H,30H2,1-2H3
InChIKeyUWQRENFXICXGIE-UHFFFAOYSA-N
XLogP4.86
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-1-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644313
dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641444
dimethyl 6-amino-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643607
dimethyl 6-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643116
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641438
dimethyl 6-amino-1-(5-chloro-4-cyano-2-iodophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644904
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643226

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645276) is dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(F)F)cc2I)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UWQRENFXICXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3IN3O4/c1-34-21(32)17-16(11-6-4-3-5-7-11)13(10-29)20(30)31(19(17)22(33)35-2)18-14(24)8-12(9-15(18)28)23(25,26)27/h3-9,16H,30H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 617.75 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).