2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid

C26H25F2N5O6 — CID 135845314

About 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid (PubChem CID 135845314) has the molecular formula C26H25F2N5O6 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
• PubChem CID: 135845314
• Molecular Formula: C26H25F2N5O6
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(OC(C)(C)C(=O)O)c2F)c1
• InChI: InChI=1S/C26H25F2N5O6/c1-26(2,25(35)36)39-20-18(27)23(37-15-6-4-5-14(11-15)22-31-9-10-33(22)3)32-24(19(20)28)38-17-12-13(21(29)30)7-8-16(17)34/h4-8,11-12,34H,9-10H2,1-3H3,(H3,29,30)(H,35,36)
• InChIKey: FZSKTYMHGZOXOK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 163.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?

The IUPAC name of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid (CID 135845314) is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(OC(C)(C)C(=O)O)c2F)c1.

What is the InChIKey of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?

The InChIKey is FZSKTYMHGZOXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O6/c1-26(2,25(35)36)39-20-18(27)23(37-15-6-4-5-14(11-15)22-31-9-10-33(22)3)32-24(19(20)28)38-17-12-13(21(29)30)7-8-16(17)34/h4-8,11-12,34H,9-10H2,1-3H3,(H3,29,30)(H,35,36).

What are the key properties of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid has a molecular weight of 541.51 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 135845314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).