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

C23H25FN6O — CID 11956860

IUPAC3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1
InChIInChI=1S/C23H25FN6O/c1-14-21(31-13-15-3-2-4-17(9-15)23(27)28)20(10-24)18(11-29-14)12-30-19-7-5-16(6-8-19)22(25)26/h2-9,11,30H,10,12-13H2,1H3,(H3,25,26)(H3,27,28)
InChIKeyDBYHVPMKBCCRAC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.62
Rot. Bonds9

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

3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 11956860) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID11956860
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1
InChIInChI=1S/C23H25FN6O/c1-14-21(31-13-15-3-2-4-17(9-15)23(27)28)20(10-24)18(11-29-14)12-30-19-7-5-16(6-8-19)22(25)26/h2-9,11,30H,10,12-13H2,1H3,(H3,25,26)(H3,27,28)
InChIKeyDBYHVPMKBCCRAC-UHFFFAOYSA-N
XLogP3.62
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.62
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-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 11956860) is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2CF)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is DBYHVPMKBCCRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-21(31-13-15-3-2-4-17(9-15)23(27)28)20(10-24)18(11-29-14)12-30-19-7-5-16(6-8-19)22(25)26/h2-9,11,30H,10,12-13H2,1H3,(H3,25,26)(H3,27,28).
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 420.49 g/mol, XLogP of 3.62, 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-(fluoromethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 11956860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).