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

C26H30FN5O2 — CID 154598955

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

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (PubChem CID 154598955) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 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]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• PubChem CID: 154598955
• Molecular Formula: C26H30FN5O2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.24
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)cnc1F
• InChI: InChI=1S/C26H30FN5O2/c1-25-9-10-26(2,31-25)14-18(13-25)32(3)23-8-7-20(29-30-23)19-6-5-16(11-21(19)33)17-12-22(34-4)24(27)28-15-17/h5-8,11-12,15,18,31,33H,9-10,13-14H2,1-4H3/t18?,25-,26+
• InChIKey: YPXGTZANZWFDQU-QVSSVBRDSA-N
• XLogP: 4.56
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (CID 154598955) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)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]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is COc1cc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)cnc1F.

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

The InChIKey is YPXGTZANZWFDQU-QVSSVBRDSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-25-9-10-26(2,31-25)14-18(13-25)32(3)23-8-7-20(29-30-23)19-6-5-16(11-21(19)33)17-12-22(34-4)24(27)28-15-17/h5-8,11-12,15,18,31,33H,9-10,13-14H2,1-4H3/t18?,25-,26+.

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]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol has a molecular weight of 463.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 154598955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).