3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile

C23H16F4N4 — CID 58756185

IUPAC3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile
SMILES[C-]#[N+]c1c(F)ccc(C(C)(c2cc(N(C)C)ccn2)c2ccc(F)c(C#N)c2F)c1F
InChIInChI=1S/C23H16F4N4/c1-23(19-11-13(31(3)4)9-10-30-19,15-5-7-17(24)14(12-28)20(15)26)16-6-8-18(25)22(29-2)21(16)27/h5-11H,1,3-4H3
InChIKeyJQWKAALOQGDCLY-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.48
Rot. Bonds4

About 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile

3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 58756185) has the molecular formula C23H16F4N4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID58756185
Molecular FormulaC23H16F4N4
Molecular Weight424.40 g/mol
Exact Mass424.13
IUPAC Name3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile
SMILES[C-]#[N+]c1c(F)ccc(C(C)(c2cc(N(C)C)ccn2)c2ccc(F)c(C#N)c2F)c1F
InChIInChI=1S/C23H16F4N4/c1-23(19-11-13(31(3)4)9-10-30-19,15-5-7-17(24)14(12-28)20(15)26)16-6-8-18(25)22(29-2)21(16)27/h5-11H,1,3-4H3
InChIKeyJQWKAALOQGDCLY-UHFFFAOYSA-N
XLogP5.48
TPSA44.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile (CID 58756185) is 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile is [C-]#[N+]c1c(F)ccc(C(C)(c2cc(N(C)C)ccn2)c2ccc(F)c(C#N)c2F)c1F.
What is the InChIKey of 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is JQWKAALOQGDCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4/c1-23(19-11-13(31(3)4)9-10-30-19,15-5-7-17(24)14(12-28)20(15)26)16-6-8-18(25)22(29-2)21(16)27/h5-11H,1,3-4H3.
What are the key properties of 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile?
3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 424.40 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluoro-3-isocyanophenyl)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).