[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane

C18H25BBrFN6O4 — CID 142330607

IUPAC[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane
SMILESCC.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCN1CC=C(B(O)O)CC1
InChIInChI=1S/C16H19BBrFN6O4.C2H6/c18-12-9-11(1-2-13(12)19)21-16(22-28)14-15(24-29-23-14)20-5-8-25-6-3-10(4-7-25)17(26)27;1-2/h1-3,9,26-28H,4-8H2,(H,20,24)(H,21,22);1-2H3
InChIKeyGPGIOLWHXIIMEB-UHFFFAOYSA-N
MW499.15 g/mol
LogP2.11
Rot. Bonds7

About [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane

[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane (PubChem CID 142330607) has the molecular formula C18H25BBrFN6O4 and a molecular weight of 499.15 g/mol. Its IUPAC name is [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane.

Molecular Properties

Compound Name[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane
PubChem CID142330607
Molecular FormulaC18H25BBrFN6O4
Molecular Weight499.15 g/mol
Exact Mass498.12
IUPAC Name[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane
SMILESCC.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCN1CC=C(B(O)O)CC1
InChIInChI=1S/C16H19BBrFN6O4.C2H6/c18-12-9-11(1-2-13(12)19)21-16(22-28)14-15(24-29-23-14)20-5-8-25-6-3-10(4-7-25)17(26)27;1-2/h1-3,9,26-28H,4-8H2,(H,20,24)(H,21,22);1-2H3
InChIKeyGPGIOLWHXIIMEB-UHFFFAOYSA-N
XLogP2.11
TPSA139.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.15
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 156692745
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 176517294
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane?
The IUPAC name of [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane (CID 142330607) is [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane.
What is the SMILES notation for [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane?
The canonical SMILES for [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane is CC.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCN1CC=C(B(O)O)CC1.
What is the InChIKey of [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane?
The InChIKey is GPGIOLWHXIIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBrFN6O4.C2H6/c18-12-9-11(1-2-13(12)19)21-16(22-28)14-15(24-29-23-14)20-5-8-25-6-3-10(4-7-25)17(26)27;1-2/h1-3,9,26-28H,4-8H2,(H,20,24)(H,21,22);1-2H3.
What are the key properties of [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane?
[1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane has a molecular weight of 499.15 g/mol, XLogP of 2.11, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid;ethane is sourced from PubChem (CID 142330607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).