3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine

C33H20F4N4O — CID 123319118

About 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine

3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine (PubChem CID 123319118) has the molecular formula C33H20F4N4O and a molecular weight of 564.54 g/mol. Its IUPAC name is 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine.

Molecular Properties

• Compound Name: 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine
• PubChem CID: 123319118
• Molecular Formula: C33H20F4N4O
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine
• SMILES: FC1=NC(F)=C(c2cccc(C3(c4cccc(-c5ccc(F)nc5F)n4)c4ccccc4Oc4ccccc43)n2)CC1
• InChI: InChI=1S/C33H20F4N4O/c34-29-17-15-19(31(36)40-29)23-9-5-13-27(38-23)33(21-7-1-3-11-25(21)42-26-12-4-2-8-22(26)33)28-14-6-10-24(39-28)20-16-18-30(35)41-32(20)37/h1-15,17H,16,18H2
• InChIKey: BUKCKFZBHXNWLO-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 60.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine?

The IUPAC name of 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine (CID 123319118) is 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine.

What is the SMILES notation for 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine?

The canonical SMILES for 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine is FC1=NC(F)=C(c2cccc(C3(c4cccc(-c5ccc(F)nc5F)n4)c4ccccc4Oc4ccccc43)n2)CC1.

What is the InChIKey of 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine?

The InChIKey is BUKCKFZBHXNWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F4N4O/c34-29-17-15-19(31(36)40-29)23-9-5-13-27(38-23)33(21-7-1-3-11-25(21)42-26-12-4-2-8-22(26)33)28-14-6-10-24(39-28)20-16-18-30(35)41-32(20)37/h1-15,17H,16,18H2.

What are the key properties of 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine?

3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine has a molecular weight of 564.54 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[9-[6-(2,6-difluoro-3,4-dihydropyridin-5-yl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]-2,6-difluoropyridine is sourced from PubChem (CID 123319118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).