[2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate

C26H24FN7O5 — CID 140522321

About [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate (PubChem CID 140522321) has the molecular formula C26H24FN7O5 and a molecular weight of 533.52 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522321
• Molecular Formula: C26H24FN7O5
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.18
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](c2cc3c(c(OC)c2)OCC3)c2nn(-c3ncccc3F)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H24FN7O5/c1-13(35)39-19-12-16(5-6-17(19)23(28)29)31-21(15-10-14-7-9-38-22(14)20(11-15)37-2)24-32-26(36)34(33-24)25-18(27)4-3-8-30-25/h3-6,8,10-12,21,31H,7,9H2,1-2H3,(H3,28,29)(H,32,33,36)/t21-/m0/s1
• InChIKey: IAIRCSKFCUHPRX-NRFANRHFSA-N
• XLogP: 2.45
• TPSA: 170.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate (CID 140522321) is [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(N[C@@H](c2cc3c(c(OC)c2)OCC3)c2nn(-c3ncccc3F)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate?

The InChIKey is IAIRCSKFCUHPRX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24FN7O5/c1-13(35)39-19-12-16(5-6-17(19)23(28)29)31-21(15-10-14-7-9-38-22(14)20(11-15)37-2)24-32-26(36)34(33-24)25-18(27)4-3-8-30-25/h3-6,8,10-12,21,31H,7,9H2,1-2H3,(H3,28,29)(H,32,33,36)/t21-/m0/s1.

What are the key properties of [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate has a molecular weight of 533.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).