2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol

C36H47F3N6O3 — CID 176563367

About 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol

2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol (PubChem CID 176563367) has the molecular formula C36H47F3N6O3 and a molecular weight of 668.80 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol
• PubChem CID: 176563367
• Molecular Formula: C36H47F3N6O3
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.37
• IUPAC Name: 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol
• SMILES: CCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(c3cc(-c5cc(F)cc(F)c5O)nnc3N)C4)ccc2F)CC1
• InChI: InChI=1S/C36H47F3N6O3/c1-3-5-15-47-36(48-16-6-4-2)23-11-13-43(14-12-23)32-19-25(9-10-29(32)38)45-26-7-8-27(45)22-44(21-26)33-20-31(41-42-35(33)40)28-17-24(37)18-30(39)34(28)46/h9-10,17-20,23,26-27,36,46H,3-8,11-16,21-22H2,1-2H3,(H2,40,42)
• InChIKey: SPVZNPZFPBGWOA-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol?

The IUPAC name of 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol (CID 176563367) is 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol.

What is the SMILES notation for 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol?

The canonical SMILES for 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol is CCCCOC(OCCCC)C1CCN(c2cc(N3C4CCC3CN(c3cc(-c5cc(F)cc(F)c5O)nnc3N)C4)ccc2F)CC1.

What is the InChIKey of 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol?

The InChIKey is SPVZNPZFPBGWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N6O3/c1-3-5-15-47-36(48-16-6-4-2)23-11-13-43(14-12-23)32-19-25(9-10-29(32)38)45-26-7-8-27(45)22-44(21-26)33-20-31(41-42-35(33)40)28-17-24(37)18-30(39)34(28)46/h9-10,17-20,23,26-27,36,46H,3-8,11-16,21-22H2,1-2H3,(H2,40,42).

What are the key properties of 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol?

2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol has a molecular weight of 668.80 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[3-[4-(dibutoxymethyl)piperidin-1-yl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4,6-difluorophenol is sourced from PubChem (CID 176563367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).