4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C25H19FN4O3 — CID 90420231

About 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420231) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 90420231
• Molecular Formula: C25H19FN4O3
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.14
• IUPAC Name: 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(c4ccc([N+](=O)[O-])cc4)=NCC3)cc12
• InChI: InChI=1S/C25H19FN4O3/c1-33-24-7-4-17(26)13-20(24)19-9-11-28-25-21(19)14-23(29-25)16-8-10-27-22(12-16)15-2-5-18(6-3-15)30(31)32/h2-7,9,11-14H,8,10H2,1H3,(H,28,29)
• InChIKey: LNPVSAYTYPFBIC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90420231) is 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(c4ccc([N+](=O)[O-])cc4)=NCC3)cc12.

What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LNPVSAYTYPFBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-33-24-7-4-17(26)13-20(24)19-9-11-28-25-21(19)14-23(29-25)16-8-10-27-22(12-16)15-2-5-18(6-3-15)30(31)32/h2-7,9,11-14H,8,10H2,1H3,(H,28,29).

What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 442.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).