[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid

C23H24BF2N3O5 — CID 142769027

IUPAC[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(OB(O)O)c1
InChIInChI=1S/C23H24BF2N3O5/c1-14(2)33-17-8-16(9-18(11-17)34-24(31)32)13-28-22-19(4-3-7-27-22)23(30)29-12-15-5-6-20(25)21(26)10-15/h3-11,14,31-32H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIUSFVKLWCUOBOT-UHFFFAOYSA-N
MW471.27 g/mol
LogP3.04
Rot. Bonds10

About [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid

[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid (PubChem CID 142769027) has the molecular formula C23H24BF2N3O5 and a molecular weight of 471.27 g/mol. Its IUPAC name is [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid.

Molecular Properties

Compound Name[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
PubChem CID142769027
Molecular FormulaC23H24BF2N3O5
Molecular Weight471.27 g/mol
Exact Mass471.18
IUPAC Name[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(OB(O)O)c1
InChIInChI=1S/C23H24BF2N3O5/c1-14(2)33-17-8-16(9-18(11-17)34-24(31)32)13-28-22-19(4-3-7-27-22)23(30)29-12-15-5-6-20(25)21(26)10-15/h3-11,14,31-32H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIUSFVKLWCUOBOT-UHFFFAOYSA-N
XLogP3.04
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321243
N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
CID 67086357
N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122688110
N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
CID 77457184
N-[(3,4-difluorophenyl)methyl]-3-methoxypyridin-2-amine
CID 112547904
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991
N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
N-(3,4-difluorophenyl)-2-(ethylamino)pyridine-3-carboxamide
CID 62166522
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 172636541
N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 122546332

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid?
The IUPAC name of [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid (CID 142769027) is [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid.
What is the SMILES notation for [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid?
The canonical SMILES for [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid is CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(OB(O)O)c1.
What is the InChIKey of [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid?
The InChIKey is IUSFVKLWCUOBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BF2N3O5/c1-14(2)33-17-8-16(9-18(11-17)34-24(31)32)13-28-22-19(4-3-7-27-22)23(30)29-12-15-5-6-20(25)21(26)10-15/h3-11,14,31-32H,12-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid?
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid has a molecular weight of 471.27 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid is sourced from PubChem (CID 142769027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).