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

C22H20F2N4O4 — CID 135537603

IUPAC3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-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(C)c2F)c1
InChIInChI=1S/C22H20F2N4O4/c1-11-17(23)20(31-14-6-4-5-13(9-14)22(30)28(2)3)27-21(18(11)24)32-16-10-12(19(25)26)7-8-15(16)29/h4-10,29H,1-3H3,(H3,25,26)
InChIKeyPLQZURZWZWZNAM-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.94
Rot. Bonds6

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

3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (PubChem CID 135537603) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
PubChem CID135537603
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-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(C)c2F)c1
InChIInChI=1S/C22H20F2N4O4/c1-11-17(23)20(31-14-6-4-5-13(9-14)22(30)28(2)3)27-21(18(11)24)32-16-10-12(19(25)26)7-8-15(16)29/h4-10,29H,1-3H3,(H3,25,26)
InChIKeyPLQZURZWZWZNAM-UHFFFAOYSA-N
XLogP3.94
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

{[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yl]-methyl-amino}-acetic acid
CID 135426905
{4-[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yloxy]-piperidin-1-yl}-acetic acid
CID 135531345
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
(2S,4R)-4-[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-3,5-difluoro-pyridin-4-yloxy]-pyrrolidine-2-carboxylic acid ethyl ester
CID 135426949
3-[6-(5-Carbamimidoyl-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10623670
3-[6-(2-Amino-5-carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10813043
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579
3-{3,5-Difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10874086
5-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N,N'',N''-tetramethyl-isophthalamide
CID 10918066
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-diethyl-benzamide
CID 10994091
2-{3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-phenyl}-N,N-dimethyl-acetamide
CID 11004693
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-5-methoxy-N,N-dimethyl-benzamide
CID 11026850

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (CID 135537603) is 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-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(C)c2F)c1.
What is the InChIKey of 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The InChIKey is PLQZURZWZWZNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-11-17(23)20(31-14-6-4-5-13(9-14)22(30)28(2)3)27-21(18(11)24)32-16-10-12(19(25)26)7-8-15(16)29/h4-10,29H,1-3H3,(H3,25,26).
What are the key properties of 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide has a molecular weight of 442.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 135537603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).