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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

C24H27BrF4N4O2 — CID 59574829

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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 59574829) has the molecular formula C24H27BrF4N4O2 and a molecular weight of 559.40 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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 59574829
• Molecular Formula: C24H27BrF4N4O2
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.13
• 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: C[C@H]1[C@H](Nc2cnn(CC(=O)NCc3ccc(F)c(C(F)(F)F)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H27BrF4N4O2/c1-12-15-7-14(23(15,2)3)8-18(12)32-19-10-31-33(22(35)21(19)25)11-20(34)30-9-13-4-5-17(26)16(6-13)24(27,28)29/h4-6,10,12,14-15,18,32H,7-9,11H2,1-3H3,(H,30,34)/t12-,14-,15+,18-/m1/s1
• InChIKey: CZXGPNNUXNJUHO-LJGDNWOOSA-N
• XLogP: 4.96
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	4.96
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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (CID 59574829) 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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is C[C@H]1[C@H](Nc2cnn(CC(=O)NCc3ccc(F)c(C(F)(F)F)c3)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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is CZXGPNNUXNJUHO-LJGDNWOOSA-N. The full InChI is InChI=1S/C24H27BrF4N4O2/c1-12-15-7-14(23(15,2)3)8-18(12)32-19-10-31-33(22(35)21(19)25)11-20(34)30-9-13-4-5-17(26)16(6-13)24(27,28)29/h4-6,10,12,14-15,18,32H,7-9,11H2,1-3H3,(H,30,34)/t12-,14-,15+,18-/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-[[4-fluoro-3-(trifluoromethyl)phenyl]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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 559.40 g/mol, XLogP of 4.96, 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 59574829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).