3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile

C22H16FN5O — CID 44568332

IUPAC3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1
InChIInChI=1S/C22H16FN5O/c1-29-22-25-10-9-19(27-22)21-20(17-5-7-18(23)8-6-17)26-14-28(21)13-16-4-2-3-15(11-16)12-24/h2-11,14H,13H2,1H3
InChIKeyKFESYEBTUKWAGQ-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.07
Rot. Bonds5

About 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile

3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 44568332) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile
PubChem CID44568332
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1
InChIInChI=1S/C22H16FN5O/c1-29-22-25-10-9-19(27-22)21-20(17-5-7-18(23)8-6-17)26-14-28(21)13-16-4-2-3-15(11-16)12-24/h2-11,14H,13H2,1H3
InChIKeyKFESYEBTUKWAGQ-UHFFFAOYSA-N
XLogP4.07
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile (CID 44568332) is 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile is COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is KFESYEBTUKWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-29-22-25-10-9-19(27-22)21-20(17-5-7-18(23)8-6-17)26-14-28(21)13-16-4-2-3-15(11-16)12-24/h2-11,14H,13H2,1H3.
What are the key properties of 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile?
3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 44568332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).