4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one

C26H33F3N6O — CID 170336328

About 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 170336328) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 170336328
• Molecular Formula: C26H33F3N6O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(F)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C26H33F3N6O/c1-25(2)3-7-33(8-4-25)14-18-11-20(28)21(12-19(18)27)35-15-24(36)32-26(16-35)5-9-34(10-6-26)23-13-22(29)30-17-31-23/h11-13,17H,3-10,14-16H2,1-2H3,(H,32,36)
• InChIKey: LHTMTOJEIXIVIV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?

The IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one (CID 170336328) is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?

The canonical SMILES for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(F)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is LHTMTOJEIXIVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-25(2)3-7-33(8-4-25)14-18-11-20(28)21(12-19(18)27)35-15-24(36)32-26(16-35)5-9-34(10-6-26)23-13-22(29)30-17-31-23/h11-13,17H,3-10,14-16H2,1-2H3,(H,32,36).

What are the key properties of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 502.59 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-9-(6-fluoropyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 170336328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).