4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile

C22H16ClN5O2 — CID 18779781

IUPAC4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C(O)c2ccc(-n3cc(Cl)ccc3=O)nc2)cc1
InChIInChI=1S/C22H16ClN5O2/c23-18-6-8-21(29)28(13-18)20-7-5-17(10-26-20)22(30)19-11-25-14-27(19)12-16-3-1-15(9-24)2-4-16/h1-8,10-11,13-14,22,30H,12H2
InChIKeyAUYOMVLZPWFUQU-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.08
Rot. Bonds5

About 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18779781) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18779781
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C(O)c2ccc(-n3cc(Cl)ccc3=O)nc2)cc1
InChIInChI=1S/C22H16ClN5O2/c23-18-6-8-21(29)28(13-18)20-7-5-17(10-26-20)22(30)19-11-25-14-27(19)12-16-3-1-15(9-24)2-4-16/h1-8,10-11,13-14,22,30H,12H2
InChIKeyAUYOMVLZPWFUQU-UHFFFAOYSA-N
XLogP3.08
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile (CID 18779781) is 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2C(O)c2ccc(-n3cc(Cl)ccc3=O)nc2)cc1.
What is the InChIKey of 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is AUYOMVLZPWFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c23-18-6-8-21(29)28(13-18)20-7-5-17(10-26-20)22(30)19-11-25-14-27(19)12-16-3-1-15(9-24)2-4-16/h1-8,10-11,13-14,22,30H,12H2.
What are the key properties of 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 417.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18779781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).