[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid

C20H18BFN2O4S — CID 46896783

IUPAC[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H18BFN2O4S/c1-28-17-7-8-18(21(26)27)14(10-17)12-29-19-9-2-13(11-23-19)20(25)24-16-5-3-15(22)4-6-16/h2-11,26-27H,12H2,1H3,(H,24,25)
InChIKeyGMNNTQPTKYJUKQ-UHFFFAOYSA-N
MW412.25 g/mol
LogP2.45
Rot. Bonds7

About [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid

[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid (PubChem CID 46896783) has the molecular formula C20H18BFN2O4S and a molecular weight of 412.25 g/mol. Its IUPAC name is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid
PubChem CID46896783
Molecular FormulaC20H18BFN2O4S
Molecular Weight412.25 g/mol
Exact Mass412.11
IUPAC Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H18BFN2O4S/c1-28-17-7-8-18(21(26)27)14(10-17)12-29-19-9-2-13(11-23-19)20(25)24-16-5-3-15(22)4-6-16/h2-11,26-27H,12H2,1H3,(H,24,25)
InChIKeyGMNNTQPTKYJUKQ-UHFFFAOYSA-N
XLogP2.45
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid (CID 46896783) is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1.
What is the InChIKey of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid?
The InChIKey is GMNNTQPTKYJUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O4S/c1-28-17-7-8-18(21(26)27)14(10-17)12-29-19-9-2-13(11-23-19)20(25)24-16-5-3-15(22)4-6-16/h2-11,26-27H,12H2,1H3,(H,24,25).
What are the key properties of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid?
[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid has a molecular weight of 412.25 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 46896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).