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

C30H23F2N5O7 — CID 135981677

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

3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid (PubChem CID 135981677) has the molecular formula C30H23F2N5O7 and a molecular weight of 603.54 g/mol. Its IUPAC name is 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid
• PubChem CID: 135981677
• Molecular Formula: C30H23F2N5O7
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.16
• IUPAC Name: 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(Oc3cc(C(=O)O)ccc3OC)c2F)c1
• InChI: InChI=1S/C30H23F2N5O7/c1-37-11-10-35-27(37)16-4-3-5-18(12-16)42-28-23(31)25(43-22-14-17(30(39)40)7-9-20(22)41-2)24(32)29(36-28)44-21-13-15(26(33)34)6-8-19(21)38/h3-14,38H,1-2H3,(H3,33,34)(H,39,40)
• InChIKey: IAHOGTBSVDJTEI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 175.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	5.83
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid (CID 135981677) is 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid.

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

The canonical SMILES for 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(Oc3cc(C(=O)O)ccc3OC)c2F)c1.

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

The InChIKey is IAHOGTBSVDJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O7/c1-37-11-10-35-27(37)16-4-3-5-18(12-16)42-28-23(31)25(43-22-14-17(30(39)40)7-9-20(22)41-2)24(32)29(36-28)44-21-13-15(26(33)34)6-8-19(21)38/h3-14,38H,1-2H3,(H3,33,34)(H,39,40).

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

3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid has a molecular weight of 603.54 g/mol, XLogP of 5.83, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid is sourced from PubChem (CID 135981677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).