[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol

C21H28ClFN4O — CID 139309360

IUPAC[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol
SMILESCCCCC1(C)CCN(c2nc(C)c(-c3ccnc(F)c3Cl)nc2CO)CC1
InChIInChI=1S/C21H28ClFN4O/c1-4-5-7-21(3)8-11-27(12-9-21)20-16(13-28)26-18(14(2)25-20)15-6-10-24-19(23)17(15)22/h6,10,28H,4-5,7-9,11-13H2,1-3H3
InChIKeyNQNMZYHRCLQSSX-UHFFFAOYSA-N
MW406.93 g/mol
LogP4.93
Rot. Bonds6

About [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol

[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol (PubChem CID 139309360) has the molecular formula C21H28ClFN4O and a molecular weight of 406.93 g/mol. Its IUPAC name is [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol
PubChem CID139309360
Molecular FormulaC21H28ClFN4O
Molecular Weight406.93 g/mol
Exact Mass406.19
IUPAC Name[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol
SMILESCCCCC1(C)CCN(c2nc(C)c(-c3ccnc(F)c3Cl)nc2CO)CC1
InChIInChI=1S/C21H28ClFN4O/c1-4-5-7-21(3)8-11-27(12-9-21)20-16(13-28)26-18(14(2)25-20)15-6-10-24-19(23)17(15)22/h6,10,28H,4-5,7-9,11-13H2,1-3H3
InChIKeyNQNMZYHRCLQSSX-UHFFFAOYSA-N
XLogP4.93
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol (CID 139309360) is [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol is CCCCC1(C)CCN(c2nc(C)c(-c3ccnc(F)c3Cl)nc2CO)CC1.
What is the InChIKey of [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol?
The InChIKey is NQNMZYHRCLQSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O/c1-4-5-7-21(3)8-11-27(12-9-21)20-16(13-28)26-18(14(2)25-20)15-6-10-24-19(23)17(15)22/h6,10,28H,4-5,7-9,11-13H2,1-3H3.
What are the key properties of [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol?
[3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol has a molecular weight of 406.93 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butyl-4-methylpiperidin-1-yl)-6-(3-chloro-2-fluoro-4-pyridinyl)-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 139309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).