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

C28H33F2N5O2 — CID 154988088

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

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154988088) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• PubChem CID: 154988088
• Molecular Formula: C28H33F2N5O2
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
• SMILES: COc1cc(-c2cc(O)c(-c3ccc(N(CCF)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2F)cnn1
• InChI: InChI=1S/C28H33F2N5O2/c1-27-7-4-8-28(2,17-27)15-19(14-27)35(10-9-29)25-6-5-23(32-33-25)21-12-22(30)20(13-24(21)36)18-11-26(37-3)34-31-16-18/h5-6,11-13,16,19,36H,4,7-10,14-15,17H2,1-3H3/t19?,27-,28+
• InChIKey: DUFVDQBACMFJSN-LROIZVCLSA-N
• XLogP: 5.98
• TPSA: 84.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154988088) is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

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

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(CCF)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)cc2F)cnn1.

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

The InChIKey is DUFVDQBACMFJSN-LROIZVCLSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-27-7-4-8-28(2,17-27)15-19(14-27)35(10-9-29)25-6-5-23(32-33-25)21-12-22(30)20(13-24(21)36)18-11-26(37-3)34-31-16-18/h5-6,11-13,16,19,36H,4,7-10,14-15,17H2,1-3H3/t19?,27-,28+.

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

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 509.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154988088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).