2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile

C18H17BrFN3O — CID 71482513

IUPAC2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1c(F)cccc1C1CCN(c2ccnc(Br)c2C#N)CC1
InChIInChI=1S/C18H17BrFN3O/c1-24-17-13(3-2-4-15(17)20)12-6-9-23(10-7-12)16-5-8-22-18(19)14(16)11-21/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyAKGSAVCAHUPUTM-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.25
Rot. Bonds3

About 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile

2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 71482513) has the molecular formula C18H17BrFN3O and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID71482513
Molecular FormulaC18H17BrFN3O
Molecular Weight390.26 g/mol
Exact Mass389.05
IUPAC Name2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1c(F)cccc1C1CCN(c2ccnc(Br)c2C#N)CC1
InChIInChI=1S/C18H17BrFN3O/c1-24-17-13(3-2-4-15(17)20)12-6-9-23(10-7-12)16-5-8-22-18(19)14(16)11-21/h2-5,8,12H,6-7,9-10H2,1H3
InChIKeyAKGSAVCAHUPUTM-UHFFFAOYSA-N
XLogP4.25
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 71482513) is 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile is COc1c(F)cccc1C1CCN(c2ccnc(Br)c2C#N)CC1.
What is the InChIKey of 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AKGSAVCAHUPUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O/c1-24-17-13(3-2-4-15(17)20)12-6-9-23(10-7-12)16-5-8-22-18(19)14(16)11-21/h2-5,8,12H,6-7,9-10H2,1H3.
What are the key properties of 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile?
2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 390.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71482513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).