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

C25H16F2N4O3 — CID 24901690

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

6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 24901690) has the molecular formula C25H16F2N4O3 and a molecular weight of 458.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 24901690
• Molecular Formula: C25H16F2N4O3
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.12
• IUPAC Name: 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccc(F)cc2)[n+]1[O-]
• InChI: InChI=1S/C25H16F2N4O3/c26-16-6-4-15(5-7-16)20-2-1-3-21(31(20)33)25(32)30-17-8-9-23(19(27)14-17)34-22-11-13-29-24-18(22)10-12-28-24/h1-14H,(H,28,29)(H,30,32)
• InChIKey: UQVQABXFQLZIAR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 24901690) is 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?

The canonical SMILES for 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccc(F)cc2)[n+]1[O-].

What is the InChIKey of 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is UQVQABXFQLZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3/c26-16-6-4-15(5-7-16)20-2-1-3-21(31(20)33)25(32)30-17-8-9-23(19(27)14-17)34-22-11-13-29-24-18(22)10-12-28-24/h1-14H,(H,28,29)(H,30,32).

What are the key properties of 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?

6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 458.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 24901690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).