2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide

C26H21BrCl2N6O2 — CID 167959344

About 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide

2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 167959344) has the molecular formula C26H21BrCl2N6O2 and a molecular weight of 600.30 g/mol. Its IUPAC name is 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 167959344
• Molecular Formula: C26H21BrCl2N6O2
• Molecular Weight: 600.30 g/mol
• Exact Mass: 598.03
• IUPAC Name: 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
• SMILES: Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CC(c2cn(CC(=O)Nc3cc(Cl)cc(Cl)c3)nn2)C1
• InChI: InChI=1S/C26H21BrCl2N6O2/c1-15-22(5-6-23(30-15)16-3-2-4-18(27)7-16)26(37)34-11-17(12-34)24-13-35(33-32-24)14-25(36)31-21-9-19(28)8-20(29)10-21/h2-10,13,17H,11-12,14H2,1H3,(H,31,36)
• InChIKey: UYROWLJKADXWDH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.30
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide (CID 167959344) is 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide is Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CC(c2cn(CC(=O)Nc3cc(Cl)cc(Cl)c3)nn2)C1.

What is the InChIKey of 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide?

The InChIKey is UYROWLJKADXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N6O2/c1-15-22(5-6-23(30-15)16-3-2-4-18(27)7-16)26(37)34-11-17(12-34)24-13-35(33-32-24)14-25(36)31-21-9-19(28)8-20(29)10-21/h2-10,13,17H,11-12,14H2,1H3,(H,31,36).

What are the key properties of 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide?

2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 600.30 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 167959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).