[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid

C17H14BFN4O3S — CID 91937334

IUPAC[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C17H14BFN4O3S/c19-13-5-6-15(20-9-13)23-16(24)12-7-21-17(22-8-12)27-10-11-3-1-2-4-14(11)18(25)26/h1-9,25-26H,10H2,(H,20,23,24)
InChIKeyDJJIPPPGDXQSSN-UHFFFAOYSA-N
MW384.20 g/mol
LogP1.24
Rot. Bonds6

About [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid

[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 91937334) has the molecular formula C17H14BFN4O3S and a molecular weight of 384.20 g/mol. Its IUPAC name is [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid
PubChem CID91937334
Molecular FormulaC17H14BFN4O3S
Molecular Weight384.20 g/mol
Exact Mass384.09
IUPAC Name[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C17H14BFN4O3S/c19-13-5-6-15(20-9-13)23-16(24)12-7-21-17(22-8-12)27-10-11-3-1-2-4-14(11)18(25)26/h1-9,25-26H,10H2,(H,20,23,24)
InChIKeyDJJIPPPGDXQSSN-UHFFFAOYSA-N
XLogP1.24
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]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 [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid (CID 91937334) is [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is DJJIPPPGDXQSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BFN4O3S/c19-13-5-6-15(20-9-13)23-16(24)12-7-21-17(22-8-12)27-10-11-3-1-2-4-14(11)18(25)26/h1-9,25-26H,10H2,(H,20,23,24).
What are the key properties of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 384.20 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 91937334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).