6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane

C26H29F2IN6 — CID 170328539

About 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane

6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane (PubChem CID 170328539) has the molecular formula C26H29F2IN6 and a molecular weight of 590.46 g/mol. Its IUPAC name is 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane.

Molecular Properties

• Compound Name: 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane
• PubChem CID: 170328539
• Molecular Formula: C26H29F2IN6
• Molecular Weight: 590.46 g/mol
• Exact Mass: 590.15
• IUPAC Name: 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane
• SMILES: Cc1cc(-n2cnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)c2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C26H29F2IN6/c1-18-14-23(32-24(31-18)34-12-8-26(27,28)9-13-34)35-16-21(30-17-35)20-3-2-19(29)15-22(20)33-10-6-25(4-5-25)7-11-33/h2-3,14-17H,4-13H2,1H3
• InChIKey: PWWDKPBQHRFTGY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane?

The IUPAC name of 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane (CID 170328539) is 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane.

What is the SMILES notation for 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane?

The canonical SMILES for 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane is Cc1cc(-n2cnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)c2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane?

The InChIKey is PWWDKPBQHRFTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2IN6/c1-18-14-23(32-24(31-18)34-12-8-26(27,28)9-13-34)35-16-21(30-17-35)20-3-2-19(29)15-22(20)33-10-6-25(4-5-25)7-11-33/h2-3,14-17H,4-13H2,1H3.

What are the key properties of 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane?

6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane has a molecular weight of 590.46 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]imidazol-4-yl]-5-iodophenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 170328539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).