(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile

C22H18F2N4 — CID 75203848

IUPAC(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4/c1-14-12-16(4-3-11-25)13-15(2)21(14)27-20-10-9-19(24)22(28-20)26-18-7-5-17(23)6-8-18/h3-10,12-13H,1-2H3,(H2,26,27,28)/b4-3+
InChIKeyAYDIZUZZOKOHOZ-ONEGZZNKSA-N
MW376.41 g/mol
LogP6.00
Rot. Bonds5

About (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 75203848) has the molecular formula C22H18F2N4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID75203848
Molecular FormulaC22H18F2N4
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4/c1-14-12-16(4-3-11-25)13-15(2)21(14)27-20-10-9-19(24)22(28-20)26-18-7-5-17(23)6-8-18/h3-10,12-13H,1-2H3,(H2,26,27,28)/b4-3+
InChIKeyAYDIZUZZOKOHOZ-ONEGZZNKSA-N
XLogP6.00
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile (CID 75203848) is (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is AYDIZUZZOKOHOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H18F2N4/c1-14-12-16(4-3-11-25)13-15(2)21(14)27-20-10-9-19(24)22(28-20)26-18-7-5-17(23)6-8-18/h3-10,12-13H,1-2H3,(H2,26,27,28)/b4-3+.
What are the key properties of (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 376.41 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridinyl]amino]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 75203848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).