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

C21H14FN5 — CID 75203975

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESN#C/C=C/c1ccc(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H14FN5/c22-19-11-12-20(25-17-7-3-15(4-8-17)2-1-13-23)27-21(19)26-18-9-5-16(14-24)6-10-18/h1-12H,(H2,25,26,27)/b2-1+
InChIKeyDIEBEPOIKZZCIG-OWOJBTEDSA-N
MW355.38 g/mol
LogP5.12
Rot. Bonds5

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

4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (PubChem CID 75203975) has the molecular formula C21H14FN5 and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
PubChem CID75203975
Molecular FormulaC21H14FN5
Molecular Weight355.38 g/mol
Exact Mass355.12
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
SMILESN#C/C=C/c1ccc(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H14FN5/c22-19-11-12-20(25-17-7-3-15(4-8-17)2-1-13-23)27-21(19)26-18-9-5-16(14-24)6-10-18/h1-12H,(H2,25,26,27)/b2-1+
InChIKeyDIEBEPOIKZZCIG-OWOJBTEDSA-N
XLogP5.12
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.12
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]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile (CID 75203975) is 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is N#C/C=C/c1ccc(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
The InChIKey is DIEBEPOIKZZCIG-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H14FN5/c22-19-11-12-20(25-17-7-3-15(4-8-17)2-1-13-23)27-21(19)26-18-9-5-16(14-24)6-10-18/h1-12H,(H2,25,26,27)/b2-1+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile has a molecular weight of 355.38 g/mol, XLogP of 5.12, 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]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 75203975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).