N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C24H33FIN7 — CID 109443078

IUPACN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC2CCCCC2C1.I
InChIInChI=1S/C24H32FN7.HI/c1-2-28-24(31-15-17-6-3-4-7-18(17)16-31)29-13-5-8-22-21(14-26)23(27)32(30-22)20-11-9-19(25)10-12-20;/h9-12,17-18H,2-8,13,15-16,27H2,1H3,(H,28,29);1H
InChIKeySTWGFXUXUZUNAD-UHFFFAOYSA-N
MW565.48 g/mol
LogP4.10
Rot. Bonds6

About N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443078) has the molecular formula C24H33FIN7 and a molecular weight of 565.48 g/mol. Its IUPAC name is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443078
Molecular FormulaC24H33FIN7
Molecular Weight565.48 g/mol
Exact Mass565.18
IUPAC NameN'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC2CCCCC2C1.I
InChIInChI=1S/C24H32FN7.HI/c1-2-28-24(31-15-17-6-3-4-7-18(17)16-31)29-13-5-8-22-21(14-26)23(27)32(30-22)20-11-9-19(25)10-12-20;/h9-12,17-18H,2-8,13,15-16,27H2,1H3,(H,28,29);1H
InChIKeySTWGFXUXUZUNAD-UHFFFAOYSA-N
XLogP4.10
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154257
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485930
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989160
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256147
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-pentylguanidine
CID 111129946
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135766
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239560
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942142
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344531
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3-ethyl-1-methylguanidine
CID 110951718
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006327
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111823377

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443078) is N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is STWGFXUXUZUNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7.HI/c1-2-28-24(31-15-17-6-3-4-7-18(17)16-31)29-13-5-8-22-21(14-26)23(27)32(30-22)20-11-9-19(25)10-12-20;/h9-12,17-18H,2-8,13,15-16,27H2,1H3,(H,28,29);1H.
What are the key properties of N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 565.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).