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

C27H31FN4O2 — CID 154988033

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

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (PubChem CID 154988033) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• PubChem CID: 154988033
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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)C5)nn3)c(O)c2)cnc1F
• InChI: InChI=1S/C27H31FN4O2/c1-26-9-10-27(2,16-26)14-19(13-26)32(3)24-8-7-21(30-31-24)20-6-5-17(11-22(20)33)18-12-23(34-4)25(28)29-15-18/h5-8,11-12,15,19,33H,9-10,13-14,16H2,1-4H3/t19?,26-,27+
• InChIKey: OMRIHLZJIVQEEC-QYCURKDESA-N
• XLogP: 5.85
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (CID 154988033) is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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)C5)nn3)c(O)c2)cnc1F.

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

The InChIKey is OMRIHLZJIVQEEC-QYCURKDESA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-26-9-10-27(2,16-26)14-19(13-26)32(3)24-8-7-21(30-31-24)20-6-5-17(11-22(20)33)18-12-23(34-4)25(28)29-15-18/h5-8,11-12,15,19,33H,9-10,13-14,16H2,1-4H3/t19?,26-,27+.

What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol has a molecular weight of 462.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 154988033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).