2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine

C48H58F4I2N10O3 — CID 157264484

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine (PubChem CID 157264484) has the molecular formula C48H58F4I2N10O3 and a molecular weight of 1152.86 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
• PubChem CID: 157264484
• Molecular Formula: C48H58F4I2N10O3
• Molecular Weight: 1152.86 g/mol
• Exact Mass: 1152.27
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
• SMILES: Cc1cc(N)nc(N2CCC(F)(F)CC2)n1.Cc1cc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.O=C(O)c1ccc(I)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C24H28F2IN5O.C14H16INO2.C10H14F2N4/c1-16-14-20(30-22(28-16)32-12-8-24(25,26)9-13-32)29-21(33)18-3-2-17(27)15-19(18)31-10-6-23(4-5-23)7-11-31;15-10-1-2-11(13(17)18)12(9-10)16-7-5-14(3-4-14)6-8-16;1-7-6-8(13)15-9(14-7)16-4-2-10(11,12)3-5-16/h2-3,14-15H,4-13H2,1H3,(H,28,29,30,33);1-2,9H,3-8H2,(H,17,18);6H,2-5H2,1H3,(H2,13,14,15)
• InChIKey: AXVMZGFIMJWFMH-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 156.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.86
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine (CID 157264484) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine is Cc1cc(N)nc(N2CCC(F)(F)CC2)n1.Cc1cc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.O=C(O)c1ccc(I)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?

The InChIKey is AXVMZGFIMJWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2IN5O.C14H16INO2.C10H14F2N4/c1-16-14-20(30-22(28-16)32-12-8-24(25,26)9-13-32)29-21(33)18-3-2-17(27)15-19(18)31-10-6-23(4-5-23)7-11-31;15-10-1-2-11(13(17)18)12(9-10)16-7-5-14(3-4-14)6-8-16;1-7-6-8(13)15-9(14-7)16-4-2-10(11,12)3-5-16/h2-3,14-15H,4-13H2,1H3,(H,28,29,30,33);1-2,9H,3-8H2,(H,17,18);6H,2-5H2,1H3,(H2,13,14,15).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine has a molecular weight of 1152.86 g/mol, XLogP of 10.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 157264484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).