4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid

C27H22F2N6O7 — CID 135545936

IUPAC4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N/C(N)=N/[H])c3)c(F)c(Oc3ccc(C(=O)O)cc3OC)c2F)c1
InChIInChI=1S/C27H22F2N6O7/c1-39-19-10-13(26(37)38)6-8-17(19)41-22-20(28)24(40-15-4-2-3-14(11-15)34-27(32)33)35-25(21(22)29)42-18-9-12(23(30)31)5-7-16(18)36/h2-11,36H,1H3,(H3,30,31)(H,37,38)(H4,32,33,34)
InChIKeyNUWLSWHXCCAGMD-UHFFFAOYSA-N
MW580.50 g/mol
LogP4.74
Rot. Bonds10

About 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid

4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid (PubChem CID 135545936) has the molecular formula C27H22F2N6O7 and a molecular weight of 580.50 g/mol. Its IUPAC name is 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid
PubChem CID135545936
Molecular FormulaC27H22F2N6O7
Molecular Weight580.50 g/mol
Exact Mass580.15
IUPAC Name4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N/C(N)=N/[H])c3)c(F)c(Oc3ccc(C(=O)O)cc3OC)c2F)c1
InChIInChI=1S/C27H22F2N6O7/c1-39-19-10-13(26(37)38)6-8-17(19)41-22-20(28)24(40-15-4-2-3-14(11-15)34-27(32)33)35-25(21(22)29)42-18-9-12(23(30)31)5-7-16(18)36/h2-11,36H,1H3,(H3,30,31)(H,37,38)(H4,32,33,34)
InChIKeyNUWLSWHXCCAGMD-UHFFFAOYSA-N
XLogP4.74
TPSA219.11 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 54.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid (CID 135545936) is 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N/C(N)=N/[H])c3)c(F)c(Oc3ccc(C(=O)O)cc3OC)c2F)c1.
What is the InChIKey of 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid?
The InChIKey is NUWLSWHXCCAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O7/c1-39-19-10-13(26(37)38)6-8-17(19)41-22-20(28)24(40-15-4-2-3-14(11-15)34-27(32)33)35-25(21(22)29)42-18-9-12(23(30)31)5-7-16(18)36/h2-11,36H,1H3,(H3,30,31)(H,37,38)(H4,32,33,34).
What are the key properties of 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid?
4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid has a molecular weight of 580.50 g/mol, XLogP of 4.74, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid is sourced from PubChem (CID 135545936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).