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

C22H15ClFN5O — CID 18779731

IUPAC4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile
SMILESN#Cc1ccc(C(F)c2cncn2Cc2ccc(-n3cc(Cl)ccc3=O)nc2)cc1
InChIInChI=1S/C22H15ClFN5O/c23-18-6-8-21(30)29(13-18)20-7-3-16(10-27-20)12-28-14-26-11-19(28)22(24)17-4-1-15(9-25)2-5-17/h1-8,10-11,13-14,22H,12H2
InChIKeyPEHZUGSSAIFFMI-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.06
Rot. Bonds5

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

4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile (PubChem CID 18779731) has the molecular formula C22H15ClFN5O and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile
PubChem CID18779731
Molecular FormulaC22H15ClFN5O
Molecular Weight419.85 g/mol
Exact Mass419.09
IUPAC Name4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile
SMILESN#Cc1ccc(C(F)c2cncn2Cc2ccc(-n3cc(Cl)ccc3=O)nc2)cc1
InChIInChI=1S/C22H15ClFN5O/c23-18-6-8-21(30)29(13-18)20-7-3-16(10-27-20)12-28-14-26-11-19(28)22(24)17-4-1-15(9-25)2-5-17/h1-8,10-11,13-14,22H,12H2
InChIKeyPEHZUGSSAIFFMI-UHFFFAOYSA-N
XLogP4.06
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile?
The IUPAC name of 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile (CID 18779731) is 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile?
The canonical SMILES for 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile is N#Cc1ccc(C(F)c2cncn2Cc2ccc(-n3cc(Cl)ccc3=O)nc2)cc1.
What is the InChIKey of 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile?
The InChIKey is PEHZUGSSAIFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O/c23-18-6-8-21(30)29(13-18)20-7-3-16(10-27-20)12-28-14-26-11-19(28)22(24)17-4-1-15(9-25)2-5-17/h1-8,10-11,13-14,22H,12H2.
What are the key properties of 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile?
4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile has a molecular weight of 419.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-4-yl]-fluoromethyl]benzonitrile is sourced from PubChem (CID 18779731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).