N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide

C17H19FN4O3 — CID 167979889

IUPACN-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)(CNC(=O)c1ccc[n+]([O-])c1)NC(=O)Cc1ccc(F)cn1
InChIInChI=1S/C17H19FN4O3/c1-17(2,11-20-16(24)12-4-3-7-22(25)10-12)21-15(23)8-14-6-5-13(18)9-19-14/h3-7,9-10H,8,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyRQEPVWGFTFDWPI-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.72
Rot. Bonds6

About N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 167979889) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID167979889
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)(CNC(=O)c1ccc[n+]([O-])c1)NC(=O)Cc1ccc(F)cn1
InChIInChI=1S/C17H19FN4O3/c1-17(2,11-20-16(24)12-4-3-7-22(25)10-12)21-15(23)8-14-6-5-13(18)9-19-14/h3-7,9-10H,8,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyRQEPVWGFTFDWPI-UHFFFAOYSA-N
XLogP0.72
TPSA98.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485093
N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485416
5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide
CID 166397511
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 126465677
N-(3-hydroxy-2-pyridinyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 43036246
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
4-(5-fluoro-2-pyridinyl)-3-oxobutanoic acid
CID 175834373
N-[(2R)-1-(4-chlorophenyl)-2,3-dimethylbutan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 125143948
2-(5-amino-2-pyridinyl)-N-tert-butylacetamide
CID 107337327
2-(5-amino-2-pyridinyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 107339002
3-[(5-fluoropyridine-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104638318

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 167979889) is N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide is CC(C)(CNC(=O)c1ccc[n+]([O-])c1)NC(=O)Cc1ccc(F)cn1.
What is the InChIKey of N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is RQEPVWGFTFDWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-17(2,11-20-16(24)12-4-3-7-22(25)10-12)21-15(23)8-14-6-5-13(18)9-19-14/h3-7,9-10H,8,11H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 167979889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).