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

C22H29BrN4O2S — CID 70823331

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

2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 70823331) has the molecular formula C22H29BrN4O2S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 70823331
• Molecular Formula: C22H29BrN4O2S
• Molecular Weight: 493.47 g/mol
• Exact Mass: 492.12
• IUPAC Name: 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CNC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)s1
• InChI: InChI=1S/C22H29BrN4O2S/c1-12-5-6-15(30-12)9-24-19(28)11-27-21(29)20(23)18(10-25-27)26-17-8-14-7-16(13(17)2)22(14,3)4/h5-6,10,13-14,16-17,26H,7-9,11H2,1-4H3,(H,24,28)/t13-,14+,16-,17-/m1/s1
• InChIKey: SAHQCRYPJJZZQO-YALNPMBYSA-N
• XLogP: 4.17
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	4.17
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-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 70823331) is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)s1.

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

The InChIKey is SAHQCRYPJJZZQO-YALNPMBYSA-N. The full InChI is InChI=1S/C22H29BrN4O2S/c1-12-5-6-15(30-12)9-24-19(28)11-27-21(29)20(23)18(10-25-27)26-17-8-14-7-16(13(17)2)22(14,3)4/h5-6,10,13-14,16-17,26H,7-9,11H2,1-4H3,(H,24,28)/t13-,14+,16-,17-/m1/s1.

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

2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 493.47 g/mol, XLogP of 4.17, 6 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-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 70823331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).