4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C23H24BrF4N3O2 — CID 59574672

About 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 59574672) has the molecular formula C23H24BrF4N3O2 and a molecular weight of 530.36 g/mol. Its IUPAC name is 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
• PubChem CID: 59574672
• Molecular Formula: C23H24BrF4N3O2
• Molecular Weight: 530.36 g/mol
• Exact Mass: 529.10
• IUPAC Name: 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
• SMILES: C[C@H]1[C@H](Nc2cnn(CC(=O)c3ccc(F)c(C(F)(F)F)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H24BrF4N3O2/c1-11-14-7-13(22(14,2)3)8-17(11)30-18-9-29-31(21(33)20(18)24)10-19(32)12-4-5-16(25)15(6-12)23(26,27)28/h4-6,9,11,13-14,17,30H,7-8,10H2,1-3H3/t11-,13-,14+,17-/m1/s1
• InChIKey: FCTIWZMMZNGJBY-MBMVNNNZSA-N
• XLogP: 5.53
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

The IUPAC name of 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 59574672) is 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

What is the SMILES notation for 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

The canonical SMILES for 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@H]1[C@H](Nc2cnn(CC(=O)c3ccc(F)c(C(F)(F)F)c3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

The InChIKey is FCTIWZMMZNGJBY-MBMVNNNZSA-N. The full InChI is InChI=1S/C23H24BrF4N3O2/c1-11-14-7-13(22(14,2)3)8-17(11)30-18-9-29-31(21(33)20(18)24)10-19(32)12-4-5-16(25)15(6-12)23(26,27)28/h4-6,9,11,13-14,17,30H,7-8,10H2,1-3H3/t11-,13-,14+,17-/m1/s1.

What are the key properties of 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 530.36 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 59574672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).