5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one

C46H70BrF2N7O3 — CID 159550071

IUPAC5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one
SMILESC.C.C1CCCCC1.CC1CCCN(c2ccc(F)nc2)C1=O.CC1CCCN(c2ccc(N3CCCCC3)nc2)C1=O.CC1CCCNC1=O.Fc1ccc(Br)cn1
InChIInChI=1S/C16H23N3O.C11H13FN2O.C6H11NO.C6H12.C5H3BrFN.2CH4/c1-13-6-5-11-19(16(13)20)14-7-8-15(17-12-14)18-9-3-2-4-10-18;1-8-3-2-6-14(11(8)15)9-4-5-10(12)13-7-9;1-5-3-2-4-7-6(5)8;1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;;/h7-8,12-13H,2-6,9-11H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,2-4H2,1H3,(H,7,8);1-6H2;1-3H;2*1H4
InChIKeyMFGSTQCCCQAJHW-UHFFFAOYSA-N
MW887.01 g/mol
LogP10.95
Rot. Bonds3

About 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one

5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one (PubChem CID 159550071) has the molecular formula C46H70BrF2N7O3 and a molecular weight of 887.01 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one.

Molecular Properties

Compound Name5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one
PubChem CID159550071
Molecular FormulaC46H70BrF2N7O3
Molecular Weight887.01 g/mol
Exact Mass885.47
IUPAC Name5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one
SMILESC.C.C1CCCCC1.CC1CCCN(c2ccc(F)nc2)C1=O.CC1CCCN(c2ccc(N3CCCCC3)nc2)C1=O.CC1CCCNC1=O.Fc1ccc(Br)cn1
InChIInChI=1S/C16H23N3O.C11H13FN2O.C6H11NO.C6H12.C5H3BrFN.2CH4/c1-13-6-5-11-19(16(13)20)14-7-8-15(17-12-14)18-9-3-2-4-10-18;1-8-3-2-6-14(11(8)15)9-4-5-10(12)13-7-9;1-5-3-2-4-7-6(5)8;1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;;/h7-8,12-13H,2-6,9-11H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,2-4H2,1H3,(H,7,8);1-6H2;1-3H;2*1H4
InChIKeyMFGSTQCCCQAJHW-UHFFFAOYSA-N
XLogP10.95
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 510.95
H-Bond Donors ≤ 51
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 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one?
The IUPAC name of 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one (CID 159550071) is 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one.
What is the SMILES notation for 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one?
The canonical SMILES for 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one is C.C.C1CCCCC1.CC1CCCN(c2ccc(F)nc2)C1=O.CC1CCCN(c2ccc(N3CCCCC3)nc2)C1=O.CC1CCCNC1=O.Fc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one?
The InChIKey is MFGSTQCCCQAJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C11H13FN2O.C6H11NO.C6H12.C5H3BrFN.2CH4/c1-13-6-5-11-19(16(13)20)14-7-8-15(17-12-14)18-9-3-2-4-10-18;1-8-3-2-6-14(11(8)15)9-4-5-10(12)13-7-9;1-5-3-2-4-7-6(5)8;1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;;/h7-8,12-13H,2-6,9-11H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,2-4H2,1H3,(H,7,8);1-6H2;1-3H;2*1H4.
What are the key properties of 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one?
5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one has a molecular weight of 887.01 g/mol, XLogP of 10.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoropyridine;cyclohexane;1-(6-fluoro-3-pyridinyl)-3-methylpiperidin-2-one;methane;3-methylpiperidin-2-one;3-methyl-1-(6-piperidin-1-yl-3-pyridinyl)piperidin-2-one is sourced from PubChem (CID 159550071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).