6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

C26H34ClFN6O2 — CID 176563525

About 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (PubChem CID 176563525) has the molecular formula C26H34ClFN6O2 and a molecular weight of 517.05 g/mol. Its IUPAC name is 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
• PubChem CID: 176563525
• Molecular Formula: C26H34ClFN6O2
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.24
• IUPAC Name: 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
• SMILES: COC1(OC)CC2(CCN(c3cc(N4C5CCC4CN(c4cc(Cl)nnc4N)C5)ccc3F)CC2)C1
• InChI: InChI=1S/C26H34ClFN6O2/c1-35-26(36-2)15-25(16-26)7-9-32(10-8-25)21-11-17(5-6-20(21)28)34-18-3-4-19(34)14-33(13-18)22-12-23(27)30-31-24(22)29/h5-6,11-12,18-19H,3-4,7-10,13-16H2,1-2H3,(H2,29,31)
• InChIKey: OMAVFDFJLVCQFW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?

The IUPAC name of 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (CID 176563525) is 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.

What is the SMILES notation for 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?

The canonical SMILES for 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is COC1(OC)CC2(CCN(c3cc(N4C5CCC4CN(c4cc(Cl)nnc4N)C5)ccc3F)CC2)C1.

What is the InChIKey of 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?

The InChIKey is OMAVFDFJLVCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN6O2/c1-35-26(36-2)15-25(16-26)7-9-32(10-8-25)21-11-17(5-6-20(21)28)34-18-3-4-19(34)14-33(13-18)22-12-23(27)30-31-24(22)29/h5-6,11-12,18-19H,3-4,7-10,13-16H2,1-2H3,(H2,29,31).

What are the key properties of 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?

6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine has a molecular weight of 517.05 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[8-[3-(2,2-dimethoxy-7-azaspiro[3.5]nonan-7-yl)-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is sourced from PubChem (CID 176563525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).