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-[phenyl(pyridin-4-yl)methyl]acetamide

C28H32BrN5O2 — CID 59574743

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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]acetamide (PubChem CID 59574743) has the molecular formula C28H32BrN5O2 and a molecular weight of 550.50 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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]acetamide
• PubChem CID: 59574743
• Molecular Formula: C28H32BrN5O2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.17
• 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-[phenyl(pyridin-4-yl)methyl]acetamide
• SMILES: C[C@H]1[C@H](Nc2cnn(CC(=O)NC(c3ccccc3)c3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H32BrN5O2/c1-17-21-13-20(28(21,2)3)14-22(17)32-23-15-31-34(27(36)25(23)29)16-24(35)33-26(18-7-5-4-6-8-18)19-9-11-30-12-10-19/h4-12,15,17,20-22,26,32H,13-14,16H2,1-3H3,(H,33,35)/t17-,20-,21+,22-,26?/m1/s1
• InChIKey: RMIUBFFDYHXUHP-HAGXADANSA-N
• XLogP: 4.79
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]acetamide (CID 59574743) 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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]acetamide is C[C@H]1[C@H](Nc2cnn(CC(=O)NC(c3ccccc3)c3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.

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-[phenyl(pyridin-4-yl)methyl]acetamide?

The InChIKey is RMIUBFFDYHXUHP-HAGXADANSA-N. The full InChI is InChI=1S/C28H32BrN5O2/c1-17-21-13-20(28(21,2)3)14-22(17)32-23-15-31-34(27(36)25(23)29)16-24(35)33-26(18-7-5-4-6-8-18)19-9-11-30-12-10-19/h4-12,15,17,20-22,26,32H,13-14,16H2,1-3H3,(H,33,35)/t17-,20-,21+,22-,26?/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-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]acetamide has a molecular weight of 550.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[phenyl(pyridin-4-yl)methyl]acetamide is sourced from PubChem (CID 59574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).