2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

C₂₅H₂₉FN₆O₂ — CID 153066758

About 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 153066758) has the molecular formula C₂₅H₂₉FN₆O₂ and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• PubChem CID: 153066758
• Molecular Formula: C₂₅H₂₉FN₆O₂
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• SMILES: COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)cnn1
• InChI: InChI=1S/C25H29FN6O2/c1-24-7-8-25(2,31-24)13-17(12-24)32(3)21-6-5-19(28-29-21)23-18(26)9-15(10-20(23)33)16-11-22(34-4)30-27-14-16/h5-6,9-11,14,17,31,33H,7-8,12-13H2,1-4H3/t17?,24-,25+
• InChIKey: VKNQIJVBDQFYHZ-NPLQWPCOSA-N
• XLogP: 3.95
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 153066758) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)cnn1.

What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The InChIKey is VKNQIJVBDQFYHZ-NPLQWPCOSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-24-7-8-25(2,31-24)13-17(12-24)32(3)21-6-5-19(28-29-21)23-18(26)9-15(10-20(23)33)16-11-22(34-4)30-27-14-16/h5-6,9-11,14,17,31,33H,7-8,12-13H2,1-4H3/t17?,24-,25+.

What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 464.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 153066758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153066758 — identifiers, structure, computed properties (public domain)

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