N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide

C18H22FN7O2 — CID 109435541

IUPACN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H22FN7O2/c1-20-18(21-10-16(27)23-14-5-3-4-13(19)8-14)25-6-7-26(17(28)12-25)15-9-22-24(2)11-15/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,27)
InChIKeyOTBHCVCCYUVHRI-UHFFFAOYSA-N
MW387.42 g/mol
LogP0.42
Rot. Bonds4

About N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide

N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide (PubChem CID 109435541) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
PubChem CID109435541
Molecular FormulaC18H22FN7O2
Molecular Weight387.42 g/mol
Exact Mass387.18
IUPAC NameN-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H22FN7O2/c1-20-18(21-10-16(27)23-14-5-3-4-13(19)8-14)25-6-7-26(17(28)12-25)15-9-22-24(2)11-15/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,27)
InChIKeyOTBHCVCCYUVHRI-UHFFFAOYSA-N
XLogP0.42
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.42
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

2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109433314
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
N-[2-(2,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433753
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide (CID 109435541) is N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide is C/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide?
The InChIKey is OTBHCVCCYUVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-20-18(21-10-16(27)23-14-5-3-4-13(19)8-14)25-6-7-26(17(28)12-25)15-9-22-24(2)11-15/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,27).
What are the key properties of N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide?
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide has a molecular weight of 387.42 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide is sourced from PubChem (CID 109435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).