3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

C24H27FN6O — CID 58636862

IUPAC3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1
InChIInChI=1S/C24H27FN6O/c1-14(25)21-19(12-31-20-8-6-17(7-9-20)23(26)27)11-30-15(2)22(21)32-13-16-4-3-5-18(10-16)24(28)29/h3-11,14,31H,12-13H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyVQGDAEGQNFYULS-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.18
Rot. Bonds9

About 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636862) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID58636862
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1
InChIInChI=1S/C24H27FN6O/c1-14(25)21-19(12-31-20-8-6-17(7-9-20)23(26)27)11-30-15(2)22(21)32-13-16-4-3-5-18(10-16)24(28)29/h3-11,14,31H,12-13H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyVQGDAEGQNFYULS-UHFFFAOYSA-N
XLogP4.18
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.18
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-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636862) is 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cnc(C)c(OCc3cccc(/C(N)=N/[H])c3)c2C(C)F)cc1.
What is the InChIKey of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is VQGDAEGQNFYULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-14(25)21-19(12-31-20-8-6-17(7-9-20)23(26)27)11-30-15(2)22(21)32-13-16-4-3-5-18(10-16)24(28)29/h3-11,14,31H,12-13H2,1-2H3,(H3,26,27)(H3,28,29).
What are the key properties of 3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 434.52 g/mol, XLogP of 4.18, 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-(1-fluoroethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).