ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate

C23H25F2N5O2 — CID 170617286

About ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate

ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate (PubChem CID 170617286) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate.

Molecular Properties

• Compound Name: ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate
• PubChem CID: 170617286
• Molecular Formula: C23H25F2N5O2
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.20
• IUPAC Name: ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate
• SMILES: [H]/N=C(\O/C(C)=N/[H])C12CC(C)CC(C1)N2C(=O)Nc1cc(-c2cncc(F)c2)c(C)cc1F
• InChI: InChI=1S/C23H25F2N5O2/c1-12-4-17-9-23(8-12,21(27)32-14(3)26)30(17)22(31)29-20-7-18(13(2)5-19(20)25)15-6-16(24)11-28-10-15/h5-7,10-12,17,26-27H,4,8-9H2,1-3H3,(H,29,31)/b26-14+,27-21-
• InChIKey: NEYZHVJQCPLEHK-XNTQGQOBSA-N
• XLogP: 5.10
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	5.10
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 ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate?

The IUPAC name of ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate (CID 170617286) is ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate.

What is the SMILES notation for ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate?

The canonical SMILES for ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate is [H]/N=C(\O/C(C)=N/[H])C12CC(C)CC(C1)N2C(=O)Nc1cc(-c2cncc(F)c2)c(C)cc1F.

What is the InChIKey of ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate?

The InChIKey is NEYZHVJQCPLEHK-XNTQGQOBSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-12-4-17-9-23(8-12,21(27)32-14(3)26)30(17)22(31)29-20-7-18(13(2)5-19(20)25)15-6-16(24)11-28-10-15/h5-7,10-12,17,26-27H,4,8-9H2,1-3H3,(H,29,31)/b26-14+,27-21-.

What are the key properties of ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate?

ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate has a molecular weight of 441.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate is sourced from PubChem (CID 170617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).