4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride

C54H53ClN10O5 — CID 158534518

About 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride

4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride (PubChem CID 158534518) has the molecular formula C54H53ClN10O5 and a molecular weight of 957.54 g/mol. Its IUPAC name is 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride
• PubChem CID: 158534518
• Molecular Formula: C54H53ClN10O5
• Molecular Weight: 957.54 g/mol
• Exact Mass: 956.39
• IUPAC Name: 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride
• SMILES: Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C#N)cc1C(=O)O.Cl.N#Cc1ccc(C2CNC2)cc1
• InChI: InChI=1S/C27H25N5O2.C17H17N3O3.C10H10N2.ClH/c1-16-8-17(2)22(25(33)32-12-20(13-32)19-6-4-18(10-28)5-7-19)9-21(16)24-23(11-29)30-26(31-24)27(3)14-34-15-27;1-9-4-10(2)12(15(21)22)5-11(9)14-13(6-18)19-16(20-14)17(3)7-23-8-17;11-5-8-1-3-9(4-2-8)10-6-12-7-10;/h4-9,20H,12-15H2,1-3H3,(H,30,31);4-5H,7-8H2,1-3H3,(H,19,20)(H,21,22);1-4,10,12H,6-7H2;1H
• InChIKey: PBVRYZUQECJVBT-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 240.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.54
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride?

The IUPAC name of 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride (CID 158534518) is 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride.

What is the SMILES notation for 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride?

The canonical SMILES for 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride is Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C#N)cc1C(=O)O.Cl.N#Cc1ccc(C2CNC2)cc1.

What is the InChIKey of 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride?

The InChIKey is PBVRYZUQECJVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2.C17H17N3O3.C10H10N2.ClH/c1-16-8-17(2)22(25(33)32-12-20(13-32)19-6-4-18(10-28)5-7-19)9-21(16)24-23(11-29)30-26(31-24)27(3)14-34-15-27;1-9-4-10(2)12(15(21)22)5-11(9)14-13(6-18)19-16(20-14)17(3)7-23-8-17;11-5-8-1-3-9(4-2-8)10-6-12-7-10;/h4-9,20H,12-15H2,1-3H3,(H,30,31);4-5H,7-8H2,1-3H3,(H,19,20)(H,21,22);1-4,10,12H,6-7H2;1H.

What are the key properties of 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride?

4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride has a molecular weight of 957.54 g/mol, XLogP of 8.18, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride is sourced from PubChem (CID 158534518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).