[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone

C17H18BrFN4O — CID 58484740

IUPAC[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone
SMILESCc1cc(F)ncc1C(=O)N1CCN(c2ncc(Br)cc2C)CC1
InChIInChI=1S/C17H18BrFN4O/c1-11-8-15(19)20-10-14(11)17(24)23-5-3-22(4-6-23)16-12(2)7-13(18)9-21-16/h7-10H,3-6H2,1-2H3
InChIKeyRGESZASNSJUDPP-UHFFFAOYSA-N
MW393.26 g/mol
LogP2.96
Rot. Bonds2

About [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone

[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone (PubChem CID 58484740) has the molecular formula C17H18BrFN4O and a molecular weight of 393.26 g/mol. Its IUPAC name is [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone
PubChem CID58484740
Molecular FormulaC17H18BrFN4O
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC Name[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone
SMILESCc1cc(F)ncc1C(=O)N1CCN(c2ncc(Br)cc2C)CC1
InChIInChI=1S/C17H18BrFN4O/c1-11-8-15(19)20-10-14(11)17(24)23-5-3-22(4-6-23)16-12(2)7-13(18)9-21-16/h7-10H,3-6H2,1-2H3
InChIKeyRGESZASNSJUDPP-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone (CID 58484740) is [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone is Cc1cc(F)ncc1C(=O)N1CCN(c2ncc(Br)cc2C)CC1.
What is the InChIKey of [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone?
The InChIKey is RGESZASNSJUDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O/c1-11-8-15(19)20-10-14(11)17(24)23-5-3-22(4-6-23)16-12(2)7-13(18)9-21-16/h7-10H,3-6H2,1-2H3.
What are the key properties of [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone?
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone has a molecular weight of 393.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(6-fluoro-4-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 58484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).