[5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate

C26H26F2N8O5 — CID 140522375

About [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate

[5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate (PubChem CID 140522375) has the molecular formula C26H26F2N8O5 and a molecular weight of 568.54 g/mol. Its IUPAC name is [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate.

Molecular Properties

• Compound Name: [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate
• PubChem CID: 140522375
• Molecular Formula: C26H26F2N8O5
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.20
• IUPAC Name: [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@H](c2nn(-c3cccc(N)n3)c(=O)[nH]2)c2cc(OC)cc(OCCF)c2F)cc1OC(C)=O
• InChI: InChI=1S/C26H26F2N8O5/c1-13(37)41-18-10-14(6-7-16(18)24(30)31)32-23(17-11-15(39-2)12-19(22(17)28)40-9-8-27)25-34-26(38)36(35-25)21-5-3-4-20(29)33-21/h3-7,10-12,23,32H,8-9H2,1-2H3,(H2,29,33)(H3,30,31)(H,34,35,38)/t23-/m0/s1
• InChIKey: UKEXULABRQEKJS-QHCPKHFHSA-N
• XLogP: 2.44
• TPSA: 196.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate?

The IUPAC name of [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate (CID 140522375) is [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate.

What is the SMILES notation for [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate?

The canonical SMILES for [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate is [H]/N=C(\N)c1ccc(N[C@H](c2nn(-c3cccc(N)n3)c(=O)[nH]2)c2cc(OC)cc(OCCF)c2F)cc1OC(C)=O.

What is the InChIKey of [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate?

The InChIKey is UKEXULABRQEKJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F2N8O5/c1-13(37)41-18-10-14(6-7-16(18)24(30)31)32-23(17-11-15(39-2)12-19(22(17)28)40-9-8-27)25-34-26(38)36(35-25)21-5-3-4-20(29)33-21/h3-7,10-12,23,32H,8-9H2,1-2H3,(H2,29,33)(H3,30,31)(H,34,35,38)/t23-/m0/s1.

What are the key properties of [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate?

[5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate has a molecular weight of 568.54 g/mol, XLogP of 2.44, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(S)-[1-(6-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]methyl]amino]-2-carbamimidoylphenyl] acetate is sourced from PubChem (CID 140522375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).