3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide

C23H21F2N5O6 — CID 135819770

About 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide

3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide (PubChem CID 135819770) has the molecular formula C23H21F2N5O6 and a molecular weight of 501.45 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
• PubChem CID: 135819770
• Molecular Formula: C23H21F2N5O6
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.15
• IUPAC Name: 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OCC(N)=O)c2F)c1
• InChI: InChI=1S/C23H21F2N5O6/c1-30(2)23(33)12-4-3-5-13(8-12)35-21-17(24)19(34-10-16(26)32)18(25)22(29-21)36-15-9-11(20(27)28)6-7-14(15)31/h3-9,31H,10H2,1-2H3,(H2,26,32)(H3,27,28)
• InChIKey: JWVVZZVUQTUHOZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 174.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide (CID 135819770) is 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OCC(N)=O)c2F)c1.

What is the InChIKey of 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?

The InChIKey is JWVVZZVUQTUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O6/c1-30(2)23(33)12-4-3-5-13(8-12)35-21-17(24)19(34-10-16(26)32)18(25)22(29-21)36-15-9-11(20(27)28)6-7-14(15)31/h3-9,31H,10H2,1-2H3,(H2,26,32)(H3,27,28).

What are the key properties of 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?

3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide has a molecular weight of 501.45 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 135819770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).