2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid

C25H26BrFN4O4 — CID 59701026

IUPAC2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
SMILESN/C(=N\C(C(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C25H26BrFN4O4/c26-17-12-15(22-16(13-17)8-11-35-22)4-5-18-19(2-1-3-20(18)27)23(32)31-25(28)30-21(24(33)34)14-6-9-29-10-7-14/h1-3,8,11-14,21,29H,4-7,9-10H2,(H,33,34)(H3,28,30,31,32)
InChIKeyBKLZQSKHCWQJEO-UHFFFAOYSA-N
MW545.41 g/mol
LogP3.62
Rot. Bonds7

About 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid

2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (PubChem CID 59701026) has the molecular formula C25H26BrFN4O4 and a molecular weight of 545.41 g/mol. Its IUPAC name is 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.

Molecular Properties

Compound Name2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
PubChem CID59701026
Molecular FormulaC25H26BrFN4O4
Molecular Weight545.41 g/mol
Exact Mass544.11
IUPAC Name2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
SMILESN/C(=N\C(C(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C25H26BrFN4O4/c26-17-12-15(22-16(13-17)8-11-35-22)4-5-18-19(2-1-3-20(18)27)23(32)31-25(28)30-21(24(33)34)14-6-9-29-10-7-14/h1-3,8,11-14,21,29H,4-7,9-10H2,(H,33,34)(H3,28,30,31,32)
InChIKeyBKLZQSKHCWQJEO-UHFFFAOYSA-N
XLogP3.62
TPSA129.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The IUPAC name of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid (CID 59701026) is 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid.
What is the SMILES notation for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The canonical SMILES for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is N/C(=N\C(C(=O)O)C1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
The InChIKey is BKLZQSKHCWQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN4O4/c26-17-12-15(22-16(13-17)8-11-35-22)4-5-18-19(2-1-3-20(18)27)23(32)31-25(28)30-21(24(33)34)14-6-9-29-10-7-14/h1-3,8,11-14,21,29H,4-7,9-10H2,(H,33,34)(H3,28,30,31,32).
What are the key properties of 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid?
2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid has a molecular weight of 545.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid is sourced from PubChem (CID 59701026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).