3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine

C28H39FN6OS — CID 170638331

About 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine

3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine (PubChem CID 170638331) has the molecular formula C28H39FN6OS and a molecular weight of 526.73 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine.

Molecular Properties

• Compound Name: 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine
• PubChem CID: 170638331
• Molecular Formula: C28H39FN6OS
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.29
• IUPAC Name: 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine
• SMILES: CN1CC2(C1)CN(SNC1CCN(c3cccnn3)CC1COC1CCC(c3cccc(F)c3)CC1)C2
• InChI: InChI=1S/C28H39FN6OS/c1-33-17-28(18-33)19-35(20-28)37-32-26-11-13-34(27-6-3-12-30-31-27)15-23(26)16-36-25-9-7-21(8-10-25)22-4-2-5-24(29)14-22/h2-6,12,14,21,23,25-26,32H,7-11,13,15-20H2,1H3
• InChIKey: BMANVDXHYQHIJB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine?

The IUPAC name of 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine (CID 170638331) is 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine.

What is the SMILES notation for 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine?

The canonical SMILES for 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine is CN1CC2(C1)CN(SNC1CCN(c3cccnn3)CC1COC1CCC(c3cccc(F)c3)CC1)C2.

What is the InChIKey of 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine?

The InChIKey is BMANVDXHYQHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6OS/c1-33-17-28(18-33)19-35(20-28)37-32-26-11-13-34(27-6-3-12-30-31-27)15-23(26)16-36-25-9-7-21(8-10-25)22-4-2-5-24(29)14-22/h2-6,12,14,21,23,25-26,32H,7-11,13,15-20H2,1H3.

What are the key properties of 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine?

3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine has a molecular weight of 526.73 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine is sourced from PubChem (CID 170638331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).