(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone

C12H15BrFN3O — CID 167714000

IUPAC(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(Br)n2)CC1
InChIInChI=1S/C12H15BrFN3O/c1-2-16-5-7-17(8-6-16)12(18)10-4-3-9(14)11(13)15-10/h3-4H,2,5-8H2,1H3
InChIKeyBSAPFWYVMKLIOR-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.76
Rot. Bonds2

About (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone

(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 167714000) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID167714000
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(Br)n2)CC1
InChIInChI=1S/C12H15BrFN3O/c1-2-16-5-7-17(8-6-16)12(18)10-4-3-9(14)11(13)15-10/h3-4H,2,5-8H2,1H3
InChIKeyBSAPFWYVMKLIOR-UHFFFAOYSA-N
XLogP1.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-5-fluoro-2-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 167713998
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
6-(4-ethylpiperazine-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 43453206
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
[5-(3,4-difluoroanilino)-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109186753
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
(4-ethylpiperazin-1-yl)-[5-(2,3,4-trifluoroanilino)-2-pyridinyl]methanone
CID 109186751
ethane;N-[6-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-2,4,6-trifluorobenzamide
CID 178016546
(4-ethylpiperazin-1-yl)-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]methanone
CID 109186613
(4-ethylpiperazin-1-yl)-[5-(4-fluoroanilino)-2-pyridinyl]methanone
CID 109186689
(4-ethylpiperazin-1-yl)-(2-methyltriazol-4-yl)methanone
CID 110691366

Frequently Asked Questions

What is the IUPAC name of (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone (CID 167714000) is (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(F)c(Br)n2)CC1.
What is the InChIKey of (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is BSAPFWYVMKLIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c1-2-16-5-7-17(8-6-16)12(18)10-4-3-9(14)11(13)15-10/h3-4H,2,5-8H2,1H3.
What are the key properties of (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone?
(6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 316.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-fluoro-2-pyridinyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 167714000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).