5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide

C11H13F3N4O2 — CID 77073182

IUPAC5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccc(C(N)=NO)cn1
InChIInChI=1S/C11H13F3N4O2/c1-18(5-4-11(12,13)14)10(19)8-3-2-7(6-16-8)9(15)17-20/h2-3,6,20H,4-5H2,1H3,(H2,15,17)
InChIKeyBDFHPBZMELHUJA-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.20
Rot. Bonds4

About 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide

5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide (PubChem CID 77073182) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
PubChem CID77073182
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccc(C(N)=NO)cn1
InChIInChI=1S/C11H13F3N4O2/c1-18(5-4-11(12,13)14)10(19)8-3-2-7(6-16-8)9(15)17-20/h2-3,6,20H,4-5H2,1H3,(H2,15,17)
InChIKeyBDFHPBZMELHUJA-UHFFFAOYSA-N
XLogP1.20
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.20
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]pyridine-3-carboximidamide
CID 77073333
5-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)pyridine-2-carboxamide
CID 76951862
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 77005131
5-[(Z)-N'-hydroxycarbamimidoyl]-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 55228873
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 77005170
6-chloro-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 61381204
5-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylpyridine-2-carboxamide
CID 77005423
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215
N-cycloheptyl-5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005127
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 82960384
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylcyclohexyl)pyridine-2-carboxamide
CID 77005098
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)pyridine-2-carboxamide
CID 79470697

Frequently Asked Questions

What is the IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide?
The IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide (CID 77073182) is 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide is CN(CCC(F)(F)F)C(=O)c1ccc(C(N)=NO)cn1.
What is the InChIKey of 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide?
The InChIKey is BDFHPBZMELHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-18(5-4-11(12,13)14)10(19)8-3-2-7(6-16-8)9(15)17-20/h2-3,6,20H,4-5H2,1H3,(H2,15,17).
What are the key properties of 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide?
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide has a molecular weight of 290.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide is sourced from PubChem (CID 77073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).