2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C23H24F3N5O3 — CID 161346895

About 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 161346895) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 161346895
• Molecular Formula: C23H24F3N5O3
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C23H24F3N5O3/c1-15-14-22(15)20(32)30(16-3-5-18(6-4-16)34-23(24,25)26)21(33)31(22)17-7-8-27-19(13-17)29-11-9-28(2)10-12-29/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: VNKQMZBPGCYKJG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 69.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 161346895) is 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(N2CCN(C)CC2)c1.

What is the InChIKey of 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is VNKQMZBPGCYKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-15-14-22(15)20(32)30(16-3-5-18(6-4-16)34-23(24,25)26)21(33)31(22)17-7-8-27-19(13-17)29-11-9-28(2)10-12-29/h3-8,13,15H,9-12,14H2,1-2H3.

What are the key properties of 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 475.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 161346895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).