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

C26H24F3N7O5 — CID 140522151

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

[2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (PubChem CID 140522151) has the molecular formula C26H24F3N7O5 and a molecular weight of 571.52 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• PubChem CID: 140522151
• Molecular Formula: C26H24F3N7O5
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.18
• IUPAC Name: [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccc3F)c(=O)[nH]2)c2cc(OC)cc(OCCF)c2F)cc1OC(C)=O
• InChI: InChI=1S/C26H24F3N7O5/c1-13(37)41-19-10-14(5-6-16(19)23(30)31)33-22(17-11-15(39-2)12-20(21(17)29)40-9-7-27)24-34-26(38)36(35-24)25-18(28)4-3-8-32-25/h3-6,8,10-12,22,33H,7,9H2,1-2H3,(H3,30,31)(H,34,35,38)
• InChIKey: CFEGZSFDQKTMFN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 170.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	3.00
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-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (CID 140522151) is [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

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

The canonical SMILES for [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccc3F)c(=O)[nH]2)c2cc(OC)cc(OCCF)c2F)cc1OC(C)=O.

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

The InChIKey is CFEGZSFDQKTMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O5/c1-13(37)41-19-10-14(5-6-16(19)23(30)31)33-22(17-11-15(39-2)12-20(21(17)29)40-9-7-27)24-34-26(38)36(35-24)25-18(28)4-3-8-32-25/h3-6,8,10-12,22,33H,7,9H2,1-2H3,(H3,30,31)(H,34,35,38).

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

[2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate has a molecular weight of 571.52 g/mol, XLogP of 3.00, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-[1-(3-fluoro-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).