N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C24H30F2N2OS — CID 166628860

About N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166628860) has the molecular formula C24H30F2N2OS and a molecular weight of 432.58 g/mol. Its IUPAC name is N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

• Compound Name: N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
• PubChem CID: 166628860
• Molecular Formula: C24H30F2N2OS
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
• SMILES: FC1(F)Cc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1
• InChI: InChI=1S/C24H30F2N2OS/c25-24(26)13-18-16-30-20(19(18)14-24)15-27-11-8-22(21-5-1-4-10-28-21)9-12-29-23(17-22)6-2-3-7-23/h1,4-5,10,16,27H,2-3,6-9,11-15,17H2/t22-/m1/s1
• InChIKey: XQRPUWVARQWGAT-JOCHJYFZSA-N
• XLogP: 5.42
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	5.42
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-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The IUPAC name of N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 166628860) is N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

What is the SMILES notation for N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The canonical SMILES for N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is FC1(F)Cc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1.

What is the InChIKey of N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

The InChIKey is XQRPUWVARQWGAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30F2N2OS/c25-24(26)13-18-16-30-20(19(18)14-24)15-27-11-8-22(21-5-1-4-10-28-21)9-12-29-23(17-22)6-2-3-7-23/h1,4-5,10,16,27H,2-3,6-9,11-15,17H2/t22-/m1/s1.

What are the key properties of N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?

N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 432.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166628860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).