N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide

C25H17FN4O3 — CID 24901689

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C25H17FN4O3/c26-19-15-17(9-10-23(19)33-22-12-14-28-24-18(22)11-13-27-24)29-25(31)21-8-4-7-20(30(21)32)16-5-2-1-3-6-16/h1-15H,(H,27,28)(H,29,31)
InChIKeyQDVLUPLLJVFWGU-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.05
Rot. Bonds5

About N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide (PubChem CID 24901689) has the molecular formula C25H17FN4O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide
PubChem CID24901689
Molecular FormulaC25H17FN4O3
Molecular Weight440.43 g/mol
Exact Mass440.13
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C25H17FN4O3/c26-19-15-17(9-10-23(19)33-22-12-14-28-24-18(22)11-13-27-24)29-25(31)21-8-4-7-20(30(21)32)16-5-2-1-3-6-16/h1-15H,(H,27,28)(H,29,31)
InChIKeyQDVLUPLLJVFWGU-UHFFFAOYSA-N
XLogP5.05
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.05
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

NG-25
CID 53340664
N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide
CID 24956525
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081761
(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081766
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 21081770
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081771
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081772
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide (CID 24901689) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccccc2)[n+]1[O-].
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide?
The InChIKey is QDVLUPLLJVFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O3/c26-19-15-17(9-10-23(19)33-22-12-14-28-24-18(22)11-13-27-24)29-25(31)21-8-4-7-20(30(21)32)16-5-2-1-3-6-16/h1-15H,(H,27,28)(H,29,31).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxido-6-phenylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 24901689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).