[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid

C10H11BF2N2O3 — CID 175534294

IUPAC[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid
SMILESNC(=O)C1(c2cc(B(O)O)ccn2)CC(F)(F)C1
InChIInChI=1S/C10H11BF2N2O3/c12-10(13)4-9(5-10,8(14)16)7-3-6(11(17)18)1-2-15-7/h1-3,17-18H,4-5H2,(H2,14,16)
InChIKeyYJPVEAYLXBQYAH-UHFFFAOYSA-N
MW256.02 g/mol
LogP-1.09
Rot. Bonds3

About [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid

[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid (PubChem CID 175534294) has the molecular formula C10H11BF2N2O3 and a molecular weight of 256.02 g/mol. Its IUPAC name is [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid
PubChem CID175534294
Molecular FormulaC10H11BF2N2O3
Molecular Weight256.02 g/mol
Exact Mass256.08
IUPAC Name[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid
SMILESNC(=O)C1(c2cc(B(O)O)ccn2)CC(F)(F)C1
InChIInChI=1S/C10H11BF2N2O3/c12-10(13)4-9(5-10,8(14)16)7-3-6(11(17)18)1-2-15-7/h1-3,17-18H,4-5H2,(H2,14,16)
InChIKeyYJPVEAYLXBQYAH-UHFFFAOYSA-N
XLogP-1.09
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 171758467
(2-amino-4-pyridinyl)boronic acid;hydrochloride
CID 73012140
[2-(2-pyridin-2-yl-1H-pyridin-2-yl)-4-pyridinyl]boronic acid
CID 172770928
(2-pyridin-4-yl-4-pyridinyl)boronic acid
CID 130053448
[2-(2-fluoroethyl)-4-pyridinyl]boronic acid
CID 123748229
1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid
CID 169249689
1-isoquinolin-1-ylcyclopropane-1-carboxamide
CID 146551631
[2-(2-aminoethoxy)-4-pyridinyl]boronic acid
CID 71301500
[2-(1-methoxyethyl)-4-pyridinyl]boronic acid
CID 174149066
(2-methoxy-4-pyridinyl)boronic acid;hydrochloride
CID 71306177
4-(1-carbamoyl-3,3-difluorocyclobutyl)-2-fluoro-1-[(sulfinatoamino)methyl]benzene
CID 123221423
methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
CID 118062001

Frequently Asked Questions

What is the IUPAC name of [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid?
The IUPAC name of [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid (CID 175534294) is [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid?
The canonical SMILES for [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid is NC(=O)C1(c2cc(B(O)O)ccn2)CC(F)(F)C1.
What is the InChIKey of [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid?
The InChIKey is YJPVEAYLXBQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF2N2O3/c12-10(13)4-9(5-10,8(14)16)7-3-6(11(17)18)1-2-15-7/h1-3,17-18H,4-5H2,(H2,14,16).
What are the key properties of [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid?
[2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid has a molecular weight of 256.02 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carbamoyl-3,3-difluorocyclobutyl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 175534294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).