4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid

C16H20BrFN4O3 — CID 87428194

IUPAC4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C16H20BrFN4O3/c17-11-9-14(18)15(19-10-11)21-5-1-12(2-6-21)20-25-13-3-7-22(8-4-13)16(23)24/h9-10,13H,1-8H2,(H,23,24)
InChIKeyVRQDVQFPABOSIJ-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.10
Rot. Bonds3

About 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid

4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid (PubChem CID 87428194) has the molecular formula C16H20BrFN4O3 and a molecular weight of 415.26 g/mol. Its IUPAC name is 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid
PubChem CID87428194
Molecular FormulaC16H20BrFN4O3
Molecular Weight415.26 g/mol
Exact Mass414.07
IUPAC Name4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C16H20BrFN4O3/c17-11-9-14(18)15(19-10-11)21-5-1-12(2-6-21)20-25-13-3-7-22(8-4-13)16(23)24/h9-10,13H,1-8H2,(H,23,24)
InChIKeyVRQDVQFPABOSIJ-UHFFFAOYSA-N
XLogP3.10
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid (CID 87428194) is 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(ON=C2CCN(c3ncc(Br)cc3F)CC2)CC1.
What is the InChIKey of 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid?
The InChIKey is VRQDVQFPABOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4O3/c17-11-9-14(18)15(19-10-11)21-5-1-12(2-6-21)20-25-13-3-7-22(8-4-13)16(23)24/h9-10,13H,1-8H2,(H,23,24).
What are the key properties of 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid?
4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid has a molecular weight of 415.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87428194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).