methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate

C27H21F2N5O6 — CID 135601296

IUPACmethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(/C(N)=N/[H])ccc3O)c(F)c(Oc3ccccc3C(=O)OC)c2F)c1
InChIInChI=1S/C27H21F2N5O6/c1-37-27(36)16-7-2-3-8-18(16)39-22-20(28)25(38-15-6-4-5-13(11-15)23(30)31)34-26(21(22)29)40-19-12-14(24(32)33)9-10-17(19)35/h2-12,35H,1H3,(H3,30,31)(H3,32,33)
InChIKeyQVYWTWNUSQCLKI-UHFFFAOYSA-N
MW549.49 g/mol
LogP4.80
Rot. Bonds9

About methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate

methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate (PubChem CID 135601296) has the molecular formula C27H21F2N5O6 and a molecular weight of 549.49 g/mol. Its IUPAC name is methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
PubChem CID135601296
Molecular FormulaC27H21F2N5O6
Molecular Weight549.49 g/mol
Exact Mass549.15
IUPAC Namemethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(/C(N)=N/[H])ccc3O)c(F)c(Oc3ccccc3C(=O)OC)c2F)c1
InChIInChI=1S/C27H21F2N5O6/c1-37-27(36)16-7-2-3-8-18(16)39-22-20(28)25(38-15-6-4-5-13(11-15)23(30)31)34-26(21(22)29)40-19-12-14(24(32)33)9-10-17(19)35/h2-12,35H,1H3,(H3,30,31)(H3,32,33)
InChIKeyQVYWTWNUSQCLKI-UHFFFAOYSA-N
XLogP4.80
TPSA186.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583
ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate
CID 135990688
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid
CID 135981677
methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
CID 69496985
ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135819680
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
CID 135845340
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
CID 135845314
2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid
CID 135819789
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 57244385
methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
CID 135702847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate (CID 135601296) is methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(/C(N)=N/[H])ccc3O)c(F)c(Oc3ccccc3C(=O)OC)c2F)c1.
What is the InChIKey of methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate?
The InChIKey is QVYWTWNUSQCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O6/c1-37-27(36)16-7-2-3-8-18(16)39-22-20(28)25(38-15-6-4-5-13(11-15)23(30)31)34-26(21(22)29)40-19-12-14(24(32)33)9-10-17(19)35/h2-12,35H,1H3,(H3,30,31)(H3,32,33).
What are the key properties of methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate?
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate has a molecular weight of 549.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate is sourced from PubChem (CID 135601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).