N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

C18H13F2N3O3 — CID 42519109

IUPACN-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1cccnc1Oc1ccc(F)c(F)c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H13F2N3O3/c19-15-4-3-14(10-16(15)20)26-18-13(2-1-7-21-18)11-22-17(24)12-5-8-23(25)9-6-12/h1-10H,11H2,(H,22,24)
InChIKeyJQCGPCQXCWNNAV-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.72
Rot. Bonds5

About N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 42519109) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID42519109
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC NameN-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1cccnc1Oc1ccc(F)c(F)c1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H13F2N3O3/c19-15-4-3-14(10-16(15)20)26-18-13(2-1-7-21-18)11-22-17(24)12-5-8-23(25)9-6-12/h1-10H,11H2,(H,22,24)
InChIKeyJQCGPCQXCWNNAV-UHFFFAOYSA-N
XLogP2.72
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3-hydroxy-4-methylbenzamide
CID 56750373
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]furan-2-carboxamide
CID 25289025
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-5-(hydroxymethyl)furan-2-carboxamide
CID 56752369
N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 38537886
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 56739429
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 42291285
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-5-hydroxy-4-oxopyran-2-carboxamide
CID 56754301
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 56752511
(2S)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 26413168
3,5-difluoro-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55803628
3-fluoro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-5-nitrobenzamide
CID 55777394
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylimidazol-1-yl)propanamide
CID 26405547

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 42519109) is N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCc1cccnc1Oc1ccc(F)c(F)c1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is JQCGPCQXCWNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c19-15-4-3-14(10-16(15)20)26-18-13(2-1-7-21-18)11-22-17(24)12-5-8-23(25)9-6-12/h1-10H,11H2,(H,22,24).
What are the key properties of N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 357.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 42519109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).