2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide

C23H19F5N4 — CID 142127373

IUPAC2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1C(F)(F)F)c1cccnc1N)c1cc(F)cc(F)c1C
InChIInChI=1S/C23H19F5N4/c1-13-18(10-16(24)11-20(13)25)14(2)32-22(17-7-5-9-30-21(17)29)31-12-15-6-3-4-8-19(15)23(26,27)28/h3-11H,2,12H2,1H3,(H2,29,30)(H,31,32)
InChIKeyJCOZBSXNQGPTMT-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.48
Rot. Bonds5

About 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide

2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide (PubChem CID 142127373) has the molecular formula C23H19F5N4 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide
PubChem CID142127373
Molecular FormulaC23H19F5N4
Molecular Weight446.42 g/mol
Exact Mass446.15
IUPAC Name2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide
SMILESC=C(N/C(=N/Cc1ccccc1C(F)(F)F)c1cccnc1N)c1cc(F)cc(F)c1C
InChIInChI=1S/C23H19F5N4/c1-13-18(10-16(24)11-20(13)25)14(2)32-22(17-7-5-9-30-21(17)29)31-12-15-6-3-4-8-19(15)23(26,27)28/h3-11H,2,12H2,1H3,(H2,29,30)(H,31,32)
InChIKeyJCOZBSXNQGPTMT-UHFFFAOYSA-N
XLogP5.48
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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2-amino-N-(2,3,5-trifluorophenyl)pyridine-3-carboxamide
CID 62813132
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2-amino-N-[(2,5-difluorophenyl)methyl]pyridine-3-carboxamide
CID 63791914
2-amino-N-(3,5-difluorophenyl)pyridine-3-carboxamide
CID 62154038
1-(3-aminothieno[2,3-b]pyridin-2-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 161169129
methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
CID 67983885

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide?
The IUPAC name of 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide (CID 142127373) is 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide.
What is the SMILES notation for 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide?
The canonical SMILES for 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide is C=C(N/C(=N/Cc1ccccc1C(F)(F)F)c1cccnc1N)c1cc(F)cc(F)c1C.
What is the InChIKey of 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide?
The InChIKey is JCOZBSXNQGPTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4/c1-13-18(10-16(24)11-20(13)25)14(2)32-22(17-7-5-9-30-21(17)29)31-12-15-6-3-4-8-19(15)23(26,27)28/h3-11H,2,12H2,1H3,(H2,29,30)(H,31,32).
What are the key properties of 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide?
2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide has a molecular weight of 446.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carboximidamide is sourced from PubChem (CID 142127373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).