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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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).