[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid

C12H13BFN3O3 — CID 164859391

IUPAC[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid
SMILESC[C@@H](Oc1cc(B(O)O)cnc1N)c1ncccc1F
InChIInChI=1S/C12H13BFN3O3/c1-7(11-9(14)3-2-4-16-11)20-10-5-8(13(18)19)6-17-12(10)15/h2-7,18-19H,1H3,(H2,15,17)/t7-/m1/s1
InChIKeyMAMIQQKLDFGPCS-SSDOTTSWSA-N
MW277.06 g/mol
LogP0.02
Rot. Bonds4

About [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid

[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid (PubChem CID 164859391) has the molecular formula C12H13BFN3O3 and a molecular weight of 277.06 g/mol. Its IUPAC name is [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid
PubChem CID164859391
Molecular FormulaC12H13BFN3O3
Molecular Weight277.06 g/mol
Exact Mass277.10
IUPAC Name[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid
SMILESC[C@@H](Oc1cc(B(O)O)cnc1N)c1ncccc1F
InChIInChI=1S/C12H13BFN3O3/c1-7(11-9(14)3-2-4-16-11)20-10-5-8(13(18)19)6-17-12(10)15/h2-7,18-19H,1H3,(H2,15,17)/t7-/m1/s1
InChIKeyMAMIQQKLDFGPCS-SSDOTTSWSA-N
XLogP0.02
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-amino-5-[1-(3-methyl-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid
CID 164859913
[6-amino-5-[1-(2-methylpyrazol-3-yl)ethoxy]-3-pyridinyl]boronic acid
CID 164859066
(6-amino-5-fluoro-3-pyridinyl)boronic acid
CID 91882688
5-bromo-3-[(1S)-1-(2,6-difluorophenyl)ethoxy]pyridin-2-amine
CID 164858653
(1S)-1-(3-fluoro-2-pyridinyl)ethanamine;hydrochloride
CID 53487490
3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]pyridin-2-amine
CID 141397007
3-[(1S)-1-(5-fluoro-2-iodophenyl)ethoxy]pyridin-2-amine
CID 129390734
5-bromo-3-[(1R)-1-(6-fluoroquinolin-8-yl)ethoxy]pyridin-2-amine
CID 124675155
5-[(4R)-1'-[cyclopropyl(1H-1,2,4-triazol-5-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]pyridin-2-amine
CID 164859681
2-[1-[(2-amino-5-phenyl-3-pyridinyl)oxy]ethyl]-3-chloro-6-fluorophenol
CID 143190350
5,8-difluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-amine
CID 146591927
3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine
CID 141099209

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid (CID 164859391) is [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid is C[C@@H](Oc1cc(B(O)O)cnc1N)c1ncccc1F.
What is the InChIKey of [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid?
The InChIKey is MAMIQQKLDFGPCS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13BFN3O3/c1-7(11-9(14)3-2-4-16-11)20-10-5-8(13(18)19)6-17-12(10)15/h2-7,18-19H,1H3,(H2,15,17)/t7-/m1/s1.
What are the key properties of [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid?
[6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid has a molecular weight of 277.06 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 164859391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).