2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

C27H32F2N6O2 — CID 154598902

About 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154598902) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• PubChem CID: 154598902
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• SMILES: COc1cc(-c2cc(O)c(-c3ccc(N(CCF)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2)cnn1
• InChI: InChI=1S/C27H32F2N6O2/c1-26-7-4-8-27(2,34-26)15-19(14-26)35(10-9-28)23-6-5-21(31-32-23)25-20(29)11-17(12-22(25)36)18-13-24(37-3)33-30-16-18/h5-6,11-13,16,19,34,36H,4,7-10,14-15H2,1-3H3/t19?,26-,27+
• InChIKey: QIXITVTZRXHWSF-QYCURKDESA-N
• XLogP: 4.68
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.68
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-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154598902) is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(CCF)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2)cnn1.

What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The InChIKey is QIXITVTZRXHWSF-QYCURKDESA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-26-7-4-8-27(2,34-26)15-19(14-26)35(10-9-28)23-6-5-21(31-32-23)25-20(29)11-17(12-22(25)36)18-13-24(37-3)33-30-16-18/h5-6,11-13,16,19,34,36H,4,7-10,14-15H2,1-3H3/t19?,26-,27+.

What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 510.59 g/mol, XLogP of 4.68, 7 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-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154598902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).