2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide

C24H30BrFN4O2 — CID 59574820

About 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 59574820) has the molecular formula C24H30BrFN4O2 and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
• PubChem CID: 59574820
• Molecular Formula: C24H30BrFN4O2
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
• SMILES: CC(NC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H30BrFN4O2/c1-13-18-9-16(24(18,3)4)10-19(13)29-20-11-27-30(23(32)22(20)25)12-21(31)28-14(2)15-5-7-17(26)8-6-15/h5-8,11,13-14,16,18-19,29H,9-10,12H2,1-4H3,(H,28,31)/t13-,14?,16-,18+,19-/m1/s1
• InChIKey: NLCPQOSSAPDNEG-RTGHTSLGSA-N
• XLogP: 4.50
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 59574820) is 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide is CC(NC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O)c1ccc(F)cc1.

What is the InChIKey of 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide?

The InChIKey is NLCPQOSSAPDNEG-RTGHTSLGSA-N. The full InChI is InChI=1S/C24H30BrFN4O2/c1-13-18-9-16(24(18,3)4)10-19(13)29-20-11-27-30(23(32)22(20)25)12-21(31)28-14(2)15-5-7-17(26)8-6-15/h5-8,11,13-14,16,18-19,29H,9-10,12H2,1-4H3,(H,28,31)/t13-,14?,16-,18+,19-/m1/s1.

What are the key properties of 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide?

2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 505.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 59574820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).