[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid

C23H20BFN4O4 — CID 122187266

IUPAC[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N(Cc2ccc(B(O)O)cn2)Cc2ccco2)nc1
InChIInChI=1S/C23H20BFN4O4/c25-18-5-8-19(9-6-18)28-23(30)16-3-10-22(27-12-16)29(15-21-2-1-11-33-21)14-20-7-4-17(13-26-20)24(31)32/h1-13,31-32H,14-15H2,(H,28,30)
InChIKeyKRRJDGLUFFFYHX-UHFFFAOYSA-N
MW446.25 g/mol
LogP2.35
Rot. Bonds8

About [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid

[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid (PubChem CID 122187266) has the molecular formula C23H20BFN4O4 and a molecular weight of 446.25 g/mol. Its IUPAC name is [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid
PubChem CID122187266
Molecular FormulaC23H20BFN4O4
Molecular Weight446.25 g/mol
Exact Mass446.16
IUPAC Name[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N(Cc2ccc(B(O)O)cn2)Cc2ccco2)nc1
InChIInChI=1S/C23H20BFN4O4/c25-18-5-8-19(9-6-18)28-23(30)16-3-10-22(27-12-16)29(15-21-2-1-11-33-21)14-20-7-4-17(13-26-20)24(31)32/h1-13,31-32H,14-15H2,(H,28,30)
InChIKeyKRRJDGLUFFFYHX-UHFFFAOYSA-N
XLogP2.35
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid 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 [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid (CID 122187266) is [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(N(Cc2ccc(B(O)O)cn2)Cc2ccco2)nc1.
What is the InChIKey of [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid?
The InChIKey is KRRJDGLUFFFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BFN4O4/c25-18-5-8-19(9-6-18)28-23(30)16-3-10-22(27-12-16)29(15-21-2-1-11-33-21)14-20-7-4-17(13-26-20)24(31)32/h1-13,31-32H,14-15H2,(H,28,30).
What are the key properties of [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid?
[6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid has a molecular weight of 446.25 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-(furan-2-ylmethyl)amino]methyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 122187266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).