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

C28H29F2N5O7 — CID 135531345

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

2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid (PubChem CID 135531345) has the molecular formula C28H29F2N5O7 and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid
• PubChem CID: 135531345
• Molecular Formula: C28H29F2N5O7
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
• InChI: InChI=1S/C28H29F2N5O7/c1-34(2)28(39)16-4-3-5-18(12-16)41-26-22(29)24(40-17-8-10-35(11-9-17)14-21(37)38)23(30)27(33-26)42-20-13-15(25(31)32)6-7-19(20)36/h3-7,12-13,17,36H,8-11,14H2,1-2H3,(H3,31,32)(H,37,38)
• InChIKey: CYUIADSAPKIADJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 171.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	3.56
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-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid (CID 135531345) is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1.

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

The InChIKey is CYUIADSAPKIADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O7/c1-34(2)28(39)16-4-3-5-18(12-16)41-26-22(29)24(40-17-8-10-35(11-9-17)14-21(37)38)23(30)27(33-26)42-20-13-15(25(31)32)6-7-19(20)36/h3-7,12-13,17,36H,8-11,14H2,1-2H3,(H3,31,32)(H,37,38).

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

2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid has a molecular weight of 585.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135531345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).