6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid

C16H16BrN3O4 — CID 167765714

IUPAC6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Br)oc1C(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C16H16BrN3O4/c1-10-8-12(17)24-14(10)15(21)20-6-4-19(5-7-20)13-3-2-11(9-18-13)16(22)23/h2-3,8-9H,4-7H2,1H3,(H,22,23)
InChIKeyVHHZVIYPFNYSML-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.41
Rot. Bonds3

About 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 167765714) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID167765714
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Br)oc1C(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C16H16BrN3O4/c1-10-8-12(17)24-14(10)15(21)20-6-4-19(5-7-20)13-3-2-11(9-18-13)16(22)23/h2-3,8-9H,4-7H2,1H3,(H,22,23)
InChIKeyVHHZVIYPFNYSML-UHFFFAOYSA-N
XLogP2.41
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971605
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83967781
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
6-(4-formylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 82116544
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 167765714) is 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cc(Br)oc1C(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is VHHZVIYPFNYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-10-8-12(17)24-14(10)15(21)20-6-4-19(5-7-20)13-3-2-11(9-18-13)16(22)23/h2-3,8-9H,4-7H2,1H3,(H,22,23).
What are the key properties of 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167765714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).