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

C21H28BFN4O2 — CID 151310522

IUPAC1-[(4-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(Cc4cnccc4F)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-14-17)27-11-9-26(10-12-27)15-16-13-24-8-7-18(16)23/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyOEIMEHHRXCOORG-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.24
Rot. Bonds4

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

1-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 151310522) has the molecular formula C21H28BFN4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID151310522
Molecular FormulaC21H28BFN4O2
Molecular Weight398.29 g/mol
Exact Mass398.23
IUPAC Name1-[(4-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(Cc4cnccc4F)CC3)nc2)OC1(C)C
InChIInChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-14-17)27-11-9-26(10-12-27)15-16-13-24-8-7-18(16)23/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyOEIMEHHRXCOORG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-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-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 151310522) is 1-[(4-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-[(4-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-[(4-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(Cc4cnccc4F)CC3)nc2)OC1(C)C.
What is the InChIKey of 1-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is OEIMEHHRXCOORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN4O2/c1-20(2)21(3,4)29-22(28-20)17-5-6-19(25-14-17)27-11-9-26(10-12-27)15-16-13-24-8-7-18(16)23/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 1-[(4-fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-[(4-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-[(4-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 151310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).