2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide

C22H22BrFN4O2 — CID 10322616

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide
SMILESN/C(=N\C1CCNC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C22H22BrFN4O2/c23-15-10-13(20-14(11-15)7-9-30-20)4-5-17-18(2-1-3-19(17)24)21(29)28-22(25)27-16-6-8-26-12-16/h1-3,7,9-11,16,26H,4-6,8,12H2,(H3,25,27,28,29)
InChIKeyXGARLRXOFIZUSJ-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide (PubChem CID 10322616) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide
PubChem CID10322616
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide
SMILESN/C(=N\C1CCNC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C22H22BrFN4O2/c23-15-10-13(20-14(11-15)7-9-30-20)4-5-17-18(2-1-3-19(17)24)21(29)28-22(25)27-16-6-8-26-12-16/h1-3,7,9-11,16,26H,4-6,8,12H2,(H3,25,27,28,29)
InChIKeyXGARLRXOFIZUSJ-UHFFFAOYSA-N
XLogP3.53
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide (CID 10322616) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide is N/C(=N\C1CCNC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide?
The InChIKey is XGARLRXOFIZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c23-15-10-13(20-14(11-15)7-9-30-20)4-5-17-18(2-1-3-19(17)24)21(29)28-22(25)27-16-6-8-26-12-16/h1-3,7,9-11,16,26H,4-6,8,12H2,(H3,25,27,28,29).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide has a molecular weight of 473.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-(N'-pyrrolidin-3-ylcarbamimidoyl)benzamide is sourced from PubChem (CID 10322616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).