5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile

C26H23N5O — CID 90033569

IUPAC5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
SMILESCc1cc(C)c(-c2[nH]c(C3CC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H23N5O/c1-15-9-16(2)22(10-21(15)24-23(12-28)29-25(30-24)19-7-8-19)26(32)31-13-20(14-31)18-5-3-17(11-27)4-6-18/h3-6,9-10,19-20H,7-8,13-14H2,1-2H3,(H,29,30)
InChIKeySZAPTITXSNGCIT-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.55
Rot. Bonds4

About 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile

5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile (PubChem CID 90033569) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
PubChem CID90033569
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
SMILESCc1cc(C)c(-c2[nH]c(C3CC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H23N5O/c1-15-9-16(2)22(10-21(15)24-23(12-28)29-25(30-24)19-7-8-19)26(32)31-13-20(14-31)18-5-3-17(11-27)4-6-18/h3-6,9-10,19-20H,7-8,13-14H2,1-2H3,(H,29,30)
InChIKeySZAPTITXSNGCIT-UHFFFAOYSA-N
XLogP4.55
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile (CID 90033569) is 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile is Cc1cc(C)c(-c2[nH]c(C3CC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile?
The InChIKey is SZAPTITXSNGCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-15-9-16(2)22(10-21(15)24-23(12-28)29-25(30-24)19-7-8-19)26(32)31-13-20(14-31)18-5-3-17(11-27)4-6-18/h3-6,9-10,19-20H,7-8,13-14H2,1-2H3,(H,29,30).
What are the key properties of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile?
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 90033569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).