[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid

C18H13BF2N2O3 — CID 155776448

IUPAC[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2)ccn1)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C18H13BF2N2O3/c20-14-4-1-11(2-5-14)12-7-8-22-17(10-12)23-18(24)13-3-6-15(19(25)26)16(21)9-13/h1-10,25-26H,(H,22,23,24)
InChIKeyRRQYSKINUDQXDW-UHFFFAOYSA-N
MW354.12 g/mol
LogP1.96
Rot. Bonds4

About [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid

[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid (PubChem CID 155776448) has the molecular formula C18H13BF2N2O3 and a molecular weight of 354.12 g/mol. Its IUPAC name is [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid
PubChem CID155776448
Molecular FormulaC18H13BF2N2O3
Molecular Weight354.12 g/mol
Exact Mass354.10
IUPAC Name[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2)ccn1)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C18H13BF2N2O3/c20-14-4-1-11(2-5-14)12-7-8-22-17(10-12)23-18(24)13-3-6-15(19(25)26)16(21)9-13/h1-10,25-26H,(H,22,23,24)
InChIKeyRRQYSKINUDQXDW-UHFFFAOYSA-N
XLogP1.96
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid (CID 155776448) is [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid is O=C(Nc1cc(-c2ccc(F)cc2)ccn1)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid?
The InChIKey is RRQYSKINUDQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BF2N2O3/c20-14-4-1-11(2-5-14)12-7-8-22-17(10-12)23-18(24)13-3-6-15(19(25)26)16(21)9-13/h1-10,25-26H,(H,22,23,24).
What are the key properties of [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid?
[2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid has a molecular weight of 354.12 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 155776448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).