[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid

C20H17BF2N2O4 — CID 59362353

IUPAC[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C20H17BF2N2O4/c22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29/h1-10,28-29H,11-12H2,(H,24,26)
InChIKeyZWFNXPCAXBPLAT-UHFFFAOYSA-N
MW398.17 g/mol
LogP0.78
Rot. Bonds6

About [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid

[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid (PubChem CID 59362353) has the molecular formula C20H17BF2N2O4 and a molecular weight of 398.17 g/mol. Its IUPAC name is [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
PubChem CID59362353
Molecular FormulaC20H17BF2N2O4
Molecular Weight398.17 g/mol
Exact Mass398.12
IUPAC Name[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C20H17BF2N2O4/c22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29/h1-10,28-29H,11-12H2,(H,24,26)
InChIKeyZWFNXPCAXBPLAT-UHFFFAOYSA-N
XLogP0.78
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid (CID 59362353) is [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid is O=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?
The InChIKey is ZWFNXPCAXBPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BF2N2O4/c22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29/h1-10,28-29H,11-12H2,(H,24,26).
What are the key properties of [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid?
[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid has a molecular weight of 398.17 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 59362353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).