4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid

C20H28BrFN2O4 — CID 156748222

IUPAC4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)(C(CC(C)(C)C)c2nc(Br)ccc2F)CCN1C(=O)O
InChIInChI=1S/C20H28BrFN2O4/c1-5-12-10-20(17(25)26,8-9-24(12)18(27)28)13(11-19(2,3)4)16-14(22)6-7-15(21)23-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMMRIXXPZSVDAEP-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.13
Rot. Bonds5

About 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid

4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid (PubChem CID 156748222) has the molecular formula C20H28BrFN2O4 and a molecular weight of 459.36 g/mol. Its IUPAC name is 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid
PubChem CID156748222
Molecular FormulaC20H28BrFN2O4
Molecular Weight459.36 g/mol
Exact Mass458.12
IUPAC Name4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)(C(CC(C)(C)C)c2nc(Br)ccc2F)CCN1C(=O)O
InChIInChI=1S/C20H28BrFN2O4/c1-5-12-10-20(17(25)26,8-9-24(12)18(27)28)13(11-19(2,3)4)16-14(22)6-7-15(21)23-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMMRIXXPZSVDAEP-UHFFFAOYSA-N
XLogP5.13
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid (CID 156748222) is 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid is CCC1CC(C(=O)O)(C(CC(C)(C)C)c2nc(Br)ccc2F)CCN1C(=O)O.
What is the InChIKey of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid?
The InChIKey is MMRIXXPZSVDAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrFN2O4/c1-5-12-10-20(17(25)26,8-9-24(12)18(27)28)13(11-19(2,3)4)16-14(22)6-7-15(21)23-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid?
4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid has a molecular weight of 459.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromo-3-fluoro-2-pyridinyl)-3,3-dimethylbutyl]-2-ethylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 156748222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).