4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile

C26H24ClN5O2 — CID 21219227

IUPAC4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2ccc(-n3cc(Cl)ccc3=O)nc2)OCCCCc2ncc[nH]2)cc1
InChIInChI=1S/C26H24ClN5O2/c27-22-9-11-26(33)32(18-22)25-10-6-20(17-31-25)15-23(21-7-4-19(16-28)5-8-21)34-14-2-1-3-24-29-12-13-30-24/h4-13,17-18,23H,1-3,14-15H2,(H,29,30)
InChIKeySEWILKQGLDFZAP-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.80
Rot. Bonds10

About 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile

4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile (PubChem CID 21219227) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile
PubChem CID21219227
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2ccc(-n3cc(Cl)ccc3=O)nc2)OCCCCc2ncc[nH]2)cc1
InChIInChI=1S/C26H24ClN5O2/c27-22-9-11-26(33)32(18-22)25-10-6-20(17-31-25)15-23(21-7-4-19(16-28)5-8-21)34-14-2-1-3-24-29-12-13-30-24/h4-13,17-18,23H,1-3,14-15H2,(H,29,30)
InChIKeySEWILKQGLDFZAP-UHFFFAOYSA-N
XLogP4.80
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile?
The IUPAC name of 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile (CID 21219227) is 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile is N#Cc1ccc(C(Cc2ccc(-n3cc(Cl)ccc3=O)nc2)OCCCCc2ncc[nH]2)cc1.
What is the InChIKey of 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile?
The InChIKey is SEWILKQGLDFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c27-22-9-11-26(33)32(18-22)25-10-6-20(17-31-25)15-23(21-7-4-19(16-28)5-8-21)34-14-2-1-3-24-29-12-13-30-24/h4-13,17-18,23H,1-3,14-15H2,(H,29,30).
What are the key properties of 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile?
4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile has a molecular weight of 473.96 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-1-[4-(1H-imidazol-2-yl)butoxy]ethyl]benzonitrile is sourced from PubChem (CID 21219227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).