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

C23H18FN5 — CID 75203847

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18FN5/c1-15-12-18(4-3-11-25)13-16(2)22(15)28-21-10-9-20(24)23(29-21)27-19-7-5-17(14-26)6-8-19/h3-10,12-13H,1-2H3,(H2,27,28,29)/b4-3+
InChIKeyCMQPMUJEUWIVKX-ONEGZZNKSA-N
MW383.43 g/mol
LogP5.73
Rot. Bonds5

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

4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (PubChem CID 75203847) has the molecular formula C23H18FN5 and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
PubChem CID75203847
Molecular FormulaC23H18FN5
Molecular Weight383.43 g/mol
Exact Mass383.15
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H18FN5/c1-15-12-18(4-3-11-25)13-16(2)22(15)28-21-10-9-20(24)23(29-21)27-19-7-5-17(14-26)6-8-19/h3-10,12-13H,1-2H3,(H2,27,28,29)/b4-3+
InChIKeyCMQPMUJEUWIVKX-ONEGZZNKSA-N
XLogP5.73
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (CID 75203847) is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The InChIKey is CMQPMUJEUWIVKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H18FN5/c1-15-12-18(4-3-11-25)13-16(2)22(15)28-21-10-9-20(24)23(29-21)27-19-7-5-17(14-26)6-8-19/h3-10,12-13H,1-2H3,(H2,27,28,29)/b4-3+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile has a molecular weight of 383.43 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 75203847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).