3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide

C20H18F2N6O — CID 10668443

IUPAC3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Nc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N6O/c1-10-15(21)19(27-13-6-2-4-11(8-13)17(23)24)28-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyWFNZWAUCNYWALG-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.77
Rot. Bonds6

About 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide (PubChem CID 10668443) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
PubChem CID10668443
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Nc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N6O/c1-10-15(21)19(27-13-6-2-4-11(8-13)17(23)24)28-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyWFNZWAUCNYWALG-UHFFFAOYSA-N
XLogP3.77
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide
CID 23441607
3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 11122714
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
CID 69496985
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425
3-(2-methylanilino)benzenecarboximidamide
CID 173292322
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296
3-fluoro-4-(3-methoxyanilino)benzenecarboximidamide
CID 82240745
3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide
CID 58865539
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide (CID 10668443) is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Nc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide?
The InChIKey is WFNZWAUCNYWALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-10-15(21)19(27-13-6-2-4-11(8-13)17(23)24)28-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)(H,27,28).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide?
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide has a molecular weight of 396.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide is sourced from PubChem (CID 10668443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).