1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C21H28BFN4O2 — CID 162493047

IUPAC1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4cncc(F)c4)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-13-17)27-9-7-26(8-10-27)15-16-11-18(23)14-24-12-16/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyJBGBYLJPMGQXDB-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.24
Rot. Bonds4

About 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 162493047) has the molecular formula C21H28BFN4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID162493047
Molecular FormulaC21H28BFN4O2
Molecular Weight398.29 g/mol
Exact Mass398.23
IUPAC Name1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4cncc(F)c4)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-13-17)27-9-7-26(8-10-27)15-16-11-18(23)14-24-12-16/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyJBGBYLJPMGQXDB-UHFFFAOYSA-N
XLogP2.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-6-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}pyridine-3-carboximidamide
CID 9580697
1-pyridin-3-yl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-methyloxime
CID 11370781
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-pyridin-2-yl-piperazine
CID 21186138
1-Pyridin-2-yl-4-(4-pyridin-3-yl-but-3-ynyl)-piperazine
CID 10637409
4-(4-Methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidine
CID 3234448
[(5Z)-5-[(2Z)-2-[6-[(E)-2-[6-(diethylamino)-3-pyridinyl]ethenyl]-2,2-difluoro-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]ethylidene]-2-pyridinylidene]-diethylazanium
CID 168269672
3-[5-[2-(5-Fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 58464059
4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl)morpholine
CID 2795363
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
2-(1-Piperaziny) pyridine-4-boronic acid pinacol ester
CID 16217948

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 162493047) is 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC1(C)OB(c2ccc(N3CCN(Cc4cncc(F)c4)CC3)nc2)OC1(C)C.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is JBGBYLJPMGQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-13-17)27-9-7-26(8-10-27)15-16-11-18(23)14-24-12-16/h5-6,11-14H,7-10,15H2,1-4H3.
What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 398.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 162493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).