2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

C24H25F4N5O2 — CID 164869008

About 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (PubChem CID 164869008) has the molecular formula C24H25F4N5O2 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
• PubChem CID: 164869008
• Molecular Formula: C24H25F4N5O2
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
• SMILES: [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CNC)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
• InChI: InChI=1S/C24H25F4N5O2/c1-31-9-14-6-17-18(19(7-14)24(26,27)28)10-33(22(17)34)16-5-3-4-15(8-16)23(11-35-12-23)20(25)21(30)32(2)13-29/h3-8,13,20,29-31H,9-12H2,1-2H3/b29-13+,30-21-
• InChIKey: HLXKZEXNWKKDMJ-YJKFFVOGSA-N
• XLogP: 3.71
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The IUPAC name of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (CID 164869008) is 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

What is the SMILES notation for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The canonical SMILES for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CNC)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].

What is the InChIKey of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

The InChIKey is HLXKZEXNWKKDMJ-YJKFFVOGSA-N. The full InChI is InChI=1S/C24H25F4N5O2/c1-31-9-14-6-17-18(19(7-14)24(26,27)28)10-33(22(17)34)16-5-3-4-15(8-16)23(11-35-12-23)20(25)21(30)32(2)13-29/h3-8,13,20,29-31H,9-12H2,1-2H3/b29-13+,30-21-.

What are the key properties of 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?

2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide has a molecular weight of 491.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is sourced from PubChem (CID 164869008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).