3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

C23H24F2N6O — CID 58636847

IUPAC3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(F)F)cc1
InChIInChI=1S/C23H24F2N6O/c1-13-20(32-12-14-3-2-4-16(9-14)23(28)29)19(21(24)25)17(10-30-13)11-31-18-7-5-15(6-8-18)22(26)27/h2-10,21,31H,11-12H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyUDDIKKYSMYMDJA-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.09
Rot. Bonds9

About 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636847) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID58636847
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(F)F)cc1
InChIInChI=1S/C23H24F2N6O/c1-13-20(32-12-14-3-2-4-16(9-14)23(28)29)19(21(24)25)17(10-30-13)11-31-18-7-5-15(6-8-18)22(26)27/h2-10,21,31H,11-12H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyUDDIKKYSMYMDJA-UHFFFAOYSA-N
XLogP4.09
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636847) is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(F)F)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is UDDIKKYSMYMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-13-20(32-12-14-3-2-4-16(9-14)23(28)29)19(21(24)25)17(10-30-13)11-31-18-7-5-15(6-8-18)22(26)27/h2-10,21,31H,11-12H2,1H3,(H3,26,27)(H3,28,29).
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 438.48 g/mol, XLogP of 4.09, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(difluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).