3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline

C₂₅H₃₃FN₆ — CID 171092715

About 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline

3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline (PubChem CID 171092715) has the molecular formula C₂₅H₃₃FN₆ and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
• PubChem CID: 171092715
• Molecular Formula: C₂₅H₃₃FN₆
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.28
• IUPAC Name: 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
• SMILES: [H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
• InChI: InChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+
• InChIKey: CCTUKKGBFUPQPR-MZJWZYIUSA-N
• XLogP: 3.53
• TPSA: 58.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?

The IUPAC name of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline (CID 171092715) is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.

What is the SMILES notation for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?

The canonical SMILES for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1.

What is the InChIKey of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?

The InChIKey is CCTUKKGBFUPQPR-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+.

What are the key properties of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?

3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline has a molecular weight of 436.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 171092715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171092715 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.