methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate

C24H21FN4O2 — CID 127033947

IUPACmethyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)ccc2F)cc1
InChIInChI=1S/C24H21FN4O2/c1-15-13-17(5-4-12-26)14-16(2)22(15)28-21-11-10-20(25)23(29-21)27-19-8-6-18(7-9-19)24(30)31-3/h4-11,13-14H,1-3H3,(H2,27,28,29)/b5-4+
InChIKeyHTQSSYQYFDNIGD-SNAWJCMRSA-N
MW416.46 g/mol
LogP5.65
Rot. Bonds6

About methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate

methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate (PubChem CID 127033947) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate
PubChem CID127033947
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Namemethyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)ccc2F)cc1
InChIInChI=1S/C24H21FN4O2/c1-15-13-17(5-4-12-26)14-16(2)22(15)28-21-11-10-20(25)23(29-21)27-19-8-6-18(7-9-19)24(30)31-3/h4-11,13-14H,1-3H3,(H2,27,28,29)/b5-4+
InChIKeyHTQSSYQYFDNIGD-SNAWJCMRSA-N
XLogP5.65
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate (CID 127033947) is methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)ccc2F)cc1.
What is the InChIKey of methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate?
The InChIKey is HTQSSYQYFDNIGD-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-15-13-17(5-4-12-26)14-16(2)22(15)28-21-11-10-20(25)23(29-21)27-19-8-6-18(7-9-19)24(30)31-3/h4-11,13-14H,1-3H3,(H2,27,28,29)/b5-4+.
What are the key properties of methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate?
methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate has a molecular weight of 416.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 127033947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).