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

C23H24F2N6O — CID 58636714

IUPAC4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(CF)ncc(CNc3ccc(/C(N)=N/[H])cc3)c2CF)cc1
InChIInChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-7-5-16(6-8-18)23(28)29)12-31-20(10-25)21(19)32-13-14-1-3-15(4-2-14)22(26)27/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29)
InChIKeyJHAYQKXOCGYVPL-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.78
Rot. Bonds10

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

4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636714) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID58636714
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(CF)ncc(CNc3ccc(/C(N)=N/[H])cc3)c2CF)cc1
InChIInChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-7-5-16(6-8-18)23(28)29)12-31-20(10-25)21(19)32-13-14-1-3-15(4-2-14)22(26)27/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29)
InChIKeyJHAYQKXOCGYVPL-UHFFFAOYSA-N
XLogP3.78
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.78
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 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636714) is 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2c(CF)ncc(CNc3ccc(/C(N)=N/[H])cc3)c2CF)cc1.
What is the InChIKey of 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is JHAYQKXOCGYVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c24-9-19-17(11-30-18-7-5-16(6-8-18)23(28)29)12-31-20(10-25)21(19)32-13-14-1-3-15(4-2-14)22(26)27/h1-8,12,30H,9-11,13H2,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide?
4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 438.48 g/mol, XLogP of 3.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-carbamimidoylanilino)methyl]-2,4-bis(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).