N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H32FIN8O — CID 109435028

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCN(c2ccc(F)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C22H31FN8O.HI/c1-24-22(30-13-14-31(21(32)17-30)20-15-26-27(2)16-20)25-7-8-28-9-11-29(12-10-28)19-5-3-18(23)4-6-19;/h3-6,15-16H,7-14,17H2,1-2H3,(H,24,25);1H
InChIKeyMPYPWQNJTPFLPL-UHFFFAOYSA-N
MW570.46 g/mol
LogP1.22
Rot. Bonds5

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435028) has the molecular formula C22H32FIN8O and a molecular weight of 570.46 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435028
Molecular FormulaC22H32FIN8O
Molecular Weight570.46 g/mol
Exact Mass570.17
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN1CCN(c2ccc(F)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C22H31FN8O.HI/c1-24-22(30-13-14-31(21(32)17-30)20-15-26-27(2)16-20)25-7-8-28-9-11-29(12-10-28)19-5-3-18(23)4-6-19;/h3-6,15-16H,7-14,17H2,1-2H3,(H,24,25);1H
InChIKeyMPYPWQNJTPFLPL-UHFFFAOYSA-N
XLogP1.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433137
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N-[2-(2,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433753
N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435396
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109436371
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432660
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435028) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCN(c2ccc(F)cc2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is MPYPWQNJTPFLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN8O.HI/c1-24-22(30-13-14-31(21(32)17-30)20-15-26-27(2)16-20)25-7-8-28-9-11-29(12-10-28)19-5-3-18(23)4-6-19;/h3-6,15-16H,7-14,17H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 570.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).