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

IUPAC6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccc(F)cc2)[n+]1[O-]
InChIInChI=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)
InChIKeyUQVQABXFQLZIAR-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.19
Rot. Bonds5

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 Name6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID24901690
Molecular FormulaC25H16F2N4O3
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name6-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccc(-c2ccc(F)cc2)[n+]1[O-]
InChIInChI=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)
InChIKeyUQVQABXFQLZIAR-UHFFFAOYSA-N
XLogP5.19
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.19
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 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).