lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone

C86H111BrF5LiN20O5 — CID 160824874

IUPAClithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone
SMILESC.C.CC(=O)c1cnc(N2CCCCC2)nc1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.Fc1ccc(Br)nc1.[CH2-]CCC.[Li+]
InChIInChI=1S/4C16H19FN4O.C11H15N3O.C5H3BrFN.C4H9.2CH4.Li/c4*1-16(22,14-6-5-13(17)11-18-14)12-9-19-15(20-10-12)21-7-3-2-4-8-21;1-9(15)10-7-12-11(13-8-10)14-5-3-2-4-6-14;6-5-2-1-4(7)3-8-5;1-3-4-2;;;/h4*5-6,9-11,22H,2-4,7-8H2,1H3;7-8H,2-6H2,1H3;1-3H;1,3-4H2,2H3;2*1H4;/q;;;;;;-1;;;+1/t2*16-;;;;;;;;/m10......../s1
InChIKeyNQRBNCBEOHZMIR-JWFVTDLVSA-N
MW1686.80 g/mol
LogP12.58
Rot. Bonds15

About lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone

lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone (PubChem CID 160824874) has the molecular formula C86H111BrF5LiN20O5 and a molecular weight of 1686.80 g/mol. Its IUPAC name is lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Namelithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone
PubChem CID160824874
Molecular FormulaC86H111BrF5LiN20O5
Molecular Weight1686.80 g/mol
Exact Mass1684.83
IUPAC Namelithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone
SMILESC.C.CC(=O)c1cnc(N2CCCCC2)nc1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.Fc1ccc(Br)nc1.[CH2-]CCC.[Li+]
InChIInChI=1S/4C16H19FN4O.C11H15N3O.C5H3BrFN.C4H9.2CH4.Li/c4*1-16(22,14-6-5-13(17)11-18-14)12-9-19-15(20-10-12)21-7-3-2-4-8-21;1-9(15)10-7-12-11(13-8-10)14-5-3-2-4-6-14;6-5-2-1-4(7)3-8-5;1-3-4-2;;;/h4*5-6,9-11,22H,2-4,7-8H2,1H3;7-8H,2-6H2,1H3;1-3H;1,3-4H2,2H3;2*1H4;/q;;;;;;-1;;;+1/t2*16-;;;;;;;;/m10......../s1
InChIKeyNQRBNCBEOHZMIR-JWFVTDLVSA-N
XLogP12.58
TPSA307.54 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.80
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone?
The IUPAC name of lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone (CID 160824874) is lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone.
What is the SMILES notation for lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone?
The canonical SMILES for lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone is C.C.CC(=O)c1cnc(N2CCCCC2)nc1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.CC(O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.C[C@](O)(c1cnc(N2CCCCC2)nc1)c1ccc(F)cn1.Fc1ccc(Br)nc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone?
The InChIKey is NQRBNCBEOHZMIR-JWFVTDLVSA-N. The full InChI is InChI=1S/4C16H19FN4O.C11H15N3O.C5H3BrFN.C4H9.2CH4.Li/c4*1-16(22,14-6-5-13(17)11-18-14)12-9-19-15(20-10-12)21-7-3-2-4-8-21;1-9(15)10-7-12-11(13-8-10)14-5-3-2-4-6-14;6-5-2-1-4(7)3-8-5;1-3-4-2;;;/h4*5-6,9-11,22H,2-4,7-8H2,1H3;7-8H,2-6H2,1H3;1-3H;1,3-4H2,2H3;2*1H4;/q;;;;;;-1;;;+1/t2*16-;;;;;;;;/m10......../s1.
What are the key properties of lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone?
lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone has a molecular weight of 1686.80 g/mol, XLogP of 12.58, 15 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-5-fluoropyridine;butane;(1R)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;(1S)-1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol;bis(1-(5-fluoro-2-pyridinyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanol);methane;1-(2-piperidin-1-ylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 160824874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).