4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide

C23H24F2N6O — CID 58636797

IUPAC4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3cc(F)c(/C(N)=N/[H])cc3F)c2C)c1
InChIInChI=1S/C23H24F2N6O/c1-12-16(10-31-20-8-18(24)17(23(28)29)7-19(20)25)9-30-13(2)21(12)32-11-14-4-3-5-15(6-14)22(26)27/h3-9,31H,10-11H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyNYAVNVZZNKYVMJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.74
Rot. Bonds8

About 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide

4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide (PubChem CID 58636797) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide
PubChem CID58636797
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3cc(F)c(/C(N)=N/[H])cc3F)c2C)c1
InChIInChI=1S/C23H24F2N6O/c1-12-16(10-31-20-8-18(24)17(23(28)29)7-19(20)25)9-30-13(2)21(12)32-11-14-4-3-5-15(6-14)22(26)27/h3-9,31H,10-11H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyNYAVNVZZNKYVMJ-UHFFFAOYSA-N
XLogP3.74
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.74
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-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide (CID 58636797) is 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3cc(F)c(/C(N)=N/[H])cc3F)c2C)c1.
What is the InChIKey of 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide?
The InChIKey is NYAVNVZZNKYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-12-16(10-31-20-8-18(24)17(23(28)29)7-19(20)25)9-30-13(2)21(12)32-11-14-4-3-5-15(6-14)22(26)27/h3-9,31H,10-11H2,1-2H3,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide?
4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide has a molecular weight of 438.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-carbamimidoylphenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methylamino]-2,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 58636797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).