1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide

C27H30BrF4N7O2 — CID 159193289

IUPAC1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide
SMILESFc1cccc(F)n1.NC(=O)C1CCN(c2ccc(Br)c(F)n2)CC1.NC(=O)C1CCN(c2cccc(F)n2)CC1
InChIInChI=1S/C11H13BrFN3O.C11H14FN3O.C5H3F2N/c12-8-1-2-9(15-10(8)13)16-5-3-7(4-6-16)11(14)17;12-9-2-1-3-10(14-9)15-6-4-8(5-7-15)11(13)16;6-4-2-1-3-5(7)8-4/h1-2,7H,3-6H2,(H2,14,17);1-3,8H,4-7H2,(H2,13,16);1-3H
InChIKeyKOIXFCJCRQAQRK-UHFFFAOYSA-N
MW640.48 g/mol
LogP3.97
Rot. Bonds4

About 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide

1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 159193289) has the molecular formula C27H30BrF4N7O2 and a molecular weight of 640.48 g/mol. Its IUPAC name is 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide
PubChem CID159193289
Molecular FormulaC27H30BrF4N7O2
Molecular Weight640.48 g/mol
Exact Mass639.16
IUPAC Name1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide
SMILESFc1cccc(F)n1.NC(=O)C1CCN(c2ccc(Br)c(F)n2)CC1.NC(=O)C1CCN(c2cccc(F)n2)CC1
InChIInChI=1S/C11H13BrFN3O.C11H14FN3O.C5H3F2N/c12-8-1-2-9(15-10(8)13)16-5-3-7(4-6-16)11(14)17;12-9-2-1-3-10(14-9)15-6-4-8(5-7-15)11(13)16;6-4-2-1-3-5(7)8-4/h1-2,7H,3-6H2,(H2,14,17);1-3,8H,4-7H2,(H2,13,16);1-3H
InChIKeyKOIXFCJCRQAQRK-UHFFFAOYSA-N
XLogP3.97
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide (CID 159193289) is 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide is Fc1cccc(F)n1.NC(=O)C1CCN(c2ccc(Br)c(F)n2)CC1.NC(=O)C1CCN(c2cccc(F)n2)CC1.
What is the InChIKey of 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is KOIXFCJCRQAQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O.C11H14FN3O.C5H3F2N/c12-8-1-2-9(15-10(8)13)16-5-3-7(4-6-16)11(14)17;12-9-2-1-3-10(14-9)15-6-4-8(5-7-15)11(13)16;6-4-2-1-3-5(7)8-4/h1-2,7H,3-6H2,(H2,14,17);1-3,8H,4-7H2,(H2,13,16);1-3H.
What are the key properties of 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide?
1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 640.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-fluoro-2-pyridinyl)piperidine-4-carboxamide;2,6-difluoropyridine;1-(6-fluoro-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 159193289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).