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

C26H23F2N5O6 — CID 135845340

IUPAC2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC(C)(C)C(=O)O)c2F)c1
InChIInChI=1S/C26H23F2N5O6/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/h4-12,34H,1-3H3,(H3,29,30)(H,35,36)
InChIKeyCKYWCFZOZSGHAR-UHFFFAOYSA-N
MW539.50 g/mol
LogP4.58
Rot. Bonds9

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

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid (PubChem CID 135845340) has the molecular formula C26H23F2N5O6 and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
PubChem CID135845340
Molecular FormulaC26H23F2N5O6
Molecular Weight539.50 g/mol
Exact Mass539.16
IUPAC Name2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)c3)c(F)c(OC(C)(C)C(=O)O)c2F)c1
InChIInChI=1S/C26H23F2N5O6/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/h4-12,34H,1-3H3,(H3,29,30)(H,35,36)
InChIKeyCKYWCFZOZSGHAR-UHFFFAOYSA-N
XLogP4.58
TPSA165.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.58
H-Bond Donors ≤ 54
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 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-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-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid (CID 135845340) is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-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-methylimidazol-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-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(-c4nccn4C)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-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?
The InChIKey is CKYWCFZOZSGHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O6/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/h4-12,34H,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-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid?
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid has a molecular weight of 539.50 g/mol, XLogP of 4.58, 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-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 135845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).