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

C23H22F2N4O4 — CID 10623670

IUPAC3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-14(10-15)23(30)29(2)3)28-22(19(12)25)33-17-11-13(20(26)27)8-9-16(17)31-4/h5-11H,1-4H3,(H3,26,27)
InChIKeyYFRQQLMNZPPWOI-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.25
Rot. Bonds7

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

3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (PubChem CID 10623670) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
PubChem CID10623670
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-14(10-15)23(30)29(2)3)28-22(19(12)25)33-17-11-13(20(26)27)8-9-16(17)31-4/h5-11H,1-4H3,(H3,26,27)
InChIKeyYFRQQLMNZPPWOI-UHFFFAOYSA-N
XLogP4.25
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 57244385
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 11122714
3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
CID 18916764
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425
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
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 23441835
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
CID 10668443

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (CID 10623670) is 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(OC)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-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The InChIKey is YFRQQLMNZPPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-14(10-15)23(30)29(2)3)28-22(19(12)25)33-17-11-13(20(26)27)8-9-16(17)31-4/h5-11H,1-4H3,(H3,26,27).
What are the key properties of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide has a molecular weight of 456.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 10623670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).