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

C27H31F3N6O2 — CID 154598860

About 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3,4-difluoro-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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154598860) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 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]-3,4-difluoro-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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
• PubChem CID: 154598860
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3,4-difluoro-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)c2F)cnn1
• InChI: InChI=1S/C27H31F3N6O2/c1-26-7-4-8-27(2,35-26)14-17(13-26)36(10-9-28)21-6-5-19(32-33-21)23-20(37)12-18(24(29)25(23)30)16-11-22(38-3)34-31-15-16/h5-6,11-12,15,17,35,37H,4,7-10,13-14H2,1-3H3/t17?,26-,27+
• InChIKey: OURYBUQDDMRAHF-HUHHWBTISA-N
• XLogP: 4.82
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.82
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]-3,4-difluoro-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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154598860) is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3,4-difluoro-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]-3,4-difluoro-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]-3,4-difluoro-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)c2F)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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol?

The InChIKey is OURYBUQDDMRAHF-HUHHWBTISA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-26-7-4-8-27(2,35-26)14-17(13-26)36(10-9-28)21-6-5-19(32-33-21)23-20(37)12-18(24(29)25(23)30)16-11-22(38-3)34-31-15-16/h5-6,11-12,15,17,35,37H,4,7-10,13-14H2,1-3H3/t17?,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]-3,4-difluoro-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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 528.58 g/mol, XLogP of 4.82, 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]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).