[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid

C17H15BClN3O5 — CID 175573277

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(Nc1cc(Cl)ccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H15BClN3O5/c19-11-5-6-20-15(8-11)22-17(24)16(23)21-14(18(25)26)7-10-9-27-13-4-2-1-3-12(10)13/h1-6,8-9,14,25-26H,7H2,(H,21,23)(H,20,22,24)
InChIKeyJKOPJFQDEXDLDO-UHFFFAOYSA-N
MW387.59 g/mol
LogP1.16
Rot. Bonds5

About [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 175573277) has the molecular formula C17H15BClN3O5 and a molecular weight of 387.59 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID175573277
Molecular FormulaC17H15BClN3O5
Molecular Weight387.59 g/mol
Exact Mass387.08
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(Nc1cc(Cl)ccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H15BClN3O5/c19-11-5-6-20-15(8-11)22-17(24)16(23)21-14(18(25)26)7-10-9-27-13-4-2-1-3-12(10)13/h1-6,8-9,14,25-26H,7H2,(H,21,23)(H,20,22,24)
InChIKeyJKOPJFQDEXDLDO-UHFFFAOYSA-N
XLogP1.16
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloropyridin-2-yl)-1-benzofuran-2-carboxamide
CID 949440
N-[6-amino-4-(1-benzofuran-5-yl)-2-pyridinyl]-2-(methylamino)acetamide
CID 155920138
3-methyl-N-(5-methyl-2-pyridinyl)-2-benzofurancarboxamide
CID 18106749
3-methyl-N-(4-methylpyridin-2-yl)-1-benzofuran-2-carboxamide
CID 21211963
N-(5-chloropyridin-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 738360
N-(5-chloropyridin-2-yl)-1-benzofuran-2-carboxamide
CID 673886
(E)-N-Methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(2-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)acrylamide
CID 16659988
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 16660305
(E)-N-Methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)acrylamide
CID 45487682
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
CID 140861690
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-4-ylacetyl)amino]ethyl]boronic acid
CID 140861708
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
CID 140861720

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (CID 175573277) is [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is O=C(Nc1cc(Cl)ccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is JKOPJFQDEXDLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BClN3O5/c19-11-5-6-20-15(8-11)22-17(24)16(23)21-14(18(25)26)7-10-9-27-13-4-2-1-3-12(10)13/h1-6,8-9,14,25-26H,7H2,(H,21,23)(H,20,22,24).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 387.59 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 175573277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).