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

C18H24FIN6O — CID 111743040

IUPACN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H23FN6O.HI/c1-20-18(21-10-17(26)23-16-5-3-4-15(19)8-16)25-7-6-13(12-25)14-9-22-24(2)11-14;/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,26);1H
InChIKeyKIIUOJKMQAUVPT-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.18
Rot. Bonds4

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

N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111743040) has the molecular formula C18H24FIN6O and a molecular weight of 486.33 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111743040
Molecular FormulaC18H24FIN6O
Molecular Weight486.33 g/mol
Exact Mass486.10
IUPAC NameN-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H23FN6O.HI/c1-20-18(21-10-17(26)23-16-5-3-4-15(19)8-16)25-7-6-13(12-25)14-9-22-24(2)11-14;/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,26);1H
InChIKeyKIIUOJKMQAUVPT-UHFFFAOYSA-N
XLogP2.18
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111742166
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111734790
N-cyclopropyl-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide
CID 119143872
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109435541
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111740580
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111742776

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111743040) is N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cccc(F)c1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KIIUOJKMQAUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O.HI/c1-20-18(21-10-17(26)23-16-5-3-4-15(19)8-16)25-7-6-13(12-25)14-9-22-24(2)11-14;/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,20,21)(H,23,26);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111743040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).