1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C25H25FN6O — CID 111864594

IUPAC1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C25H25FN6O/c1-27-25(28-15-13-19-3-8-22(9-4-19)32-16-2-14-31-32)30-18-20-5-12-24(29-17-20)33-23-10-6-21(26)7-11-23/h2-12,14,16-17H,13,15,18H2,1H3,(H2,27,28,30)
InChIKeyIIAVGVAMXKJHAG-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.11
Rot. Bonds8

About 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864594) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864594
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C25H25FN6O/c1-27-25(28-15-13-19-3-8-22(9-4-19)32-16-2-14-31-32)30-18-20-5-12-24(29-17-20)33-23-10-6-21(26)7-11-23/h2-12,14,16-17H,13,15,18H2,1H3,(H2,27,28,30)
InChIKeyIIAVGVAMXKJHAG-UHFFFAOYSA-N
XLogP4.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
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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Related Compounds

1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863770
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863769
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956268
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864594) is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is IIAVGVAMXKJHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-27-25(28-15-13-19-3-8-22(9-4-19)32-16-2-14-31-32)30-18-20-5-12-24(29-17-20)33-23-10-6-21(26)7-11-23/h2-12,14,16-17H,13,15,18H2,1H3,(H2,27,28,30).
What are the key properties of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 444.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).