N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C25H32F2N2OS — CID 166627829

About N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166627829) has the molecular formula C25H32F2N2OS and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

• Compound Name: N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
• PubChem CID: 166627829
• Molecular Formula: C25H32F2N2OS
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.22
• IUPAC Name: N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
• SMILES: FC1(F)CCc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1
• InChI: InChI=1S/C25H32F2N2OS/c26-25(27)9-6-19-17-31-21(20(19)15-25)16-28-13-10-23(22-5-1-4-12-29-22)11-14-30-24(18-23)7-2-3-8-24/h1,4-5,12,17,28H,2-3,6-11,13-16,18H2/t23-/m1/s1
• InChIKey: IJFUSVPBQDRZKX-HSZRJFAPSA-N
• XLogP: 5.81
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The IUPAC name of N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 166627829) is N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

What is the SMILES notation for N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The canonical SMILES for N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is FC1(F)CCc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1.

What is the InChIKey of N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The InChIKey is IJFUSVPBQDRZKX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32F2N2OS/c26-25(27)9-6-19-17-31-21(20(19)15-25)16-28-13-10-23(22-5-1-4-12-29-22)11-14-30-24(18-23)7-2-3-8-24/h1,4-5,12,17,28H,2-3,6-11,13-16,18H2/t23-/m1/s1.

What are the key properties of N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 446.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166627829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).