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

C26H21BrCl2N6O2 — CID 167959344

IUPAC2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CC(c2cn(CC(=O)Nc3cc(Cl)cc(Cl)c3)nn2)C1
InChIInChI=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)
InChIKeyUYROWLJKADXWDH-UHFFFAOYSA-N
MW600.30 g/mol
LogP5.60
Rot. Bonds6

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 Name2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID167959344
Molecular FormulaC26H21BrCl2N6O2
Molecular Weight600.30 g/mol
Exact Mass598.03
IUPAC Name2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CC(c2cn(CC(=O)Nc3cc(Cl)cc(Cl)c3)nn2)C1
InChIInChI=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)
InChIKeyUYROWLJKADXWDH-UHFFFAOYSA-N
XLogP5.60
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.30
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).