[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone

C22H20BrClN4O — CID 55860227

IUPAC[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C22H20BrClN4O/c1-15-18(8-9-19(25-15)16-4-2-5-17(23)14-16)22(29)28-12-10-27(11-13-28)21-7-3-6-20(24)26-21/h2-9,14H,10-13H2,1H3
InChIKeyINEFIGAGAPKVTE-UHFFFAOYSA-N
MW471.79 g/mol
LogP4.83
Rot. Bonds3

About [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone

[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 55860227) has the molecular formula C22H20BrClN4O and a molecular weight of 471.79 g/mol. Its IUPAC name is [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID55860227
Molecular FormulaC22H20BrClN4O
Molecular Weight471.79 g/mol
Exact Mass470.05
IUPAC Name[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C22H20BrClN4O/c1-15-18(8-9-19(25-15)16-4-2-5-17(23)14-16)22(29)28-12-10-27(11-13-28)21-7-3-6-20(24)26-21/h2-9,14H,10-13H2,1H3
InChIKeyINEFIGAGAPKVTE-UHFFFAOYSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584860
6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 7131628
[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46434956
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 134100572
2-[4-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33300685
N-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 86964115
(2,3-dichlorophenyl)-[4-(2-methyl-6-phenylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 55800119
(4-hydroxypiperidin-1-yl)-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 110883923
6-(3-bromophenyl)-N-methoxy-2-methylpyridine-3-carboxamide
CID 30796992
6-(3-bromophenyl)-2-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 43038503
2-[4-[1-[6-(3-bromophenyl)-2-methylpyridine-3-carbonyl]azetidin-3-yl]triazol-1-yl]-N-(3,5-dichlorophenyl)acetamide
CID 167959344
6-(3-bromophenyl)-N,2-dimethyl-N-phenylpyridine-3-carboxamide
CID 39428114

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone (CID 55860227) is [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone is Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is INEFIGAGAPKVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O/c1-15-18(8-9-19(25-15)16-4-2-5-17(23)14-16)22(29)28-12-10-27(11-13-28)21-7-3-6-20(24)26-21/h2-9,14H,10-13H2,1H3.
What are the key properties of [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone?
[6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 471.79 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromophenyl)-2-methyl-3-pyridinyl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55860227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).