7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C22H22F9N7O2 — CID 178181803

About 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 178181803) has the molecular formula C22H22F9N7O2 and a molecular weight of 587.45 g/mol. Its IUPAC name is 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 178181803
• Molecular Formula: C22H22F9N7O2
• Molecular Weight: 587.45 g/mol
• Exact Mass: 587.17
• IUPAC Name: 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: O=C(CCN(CC(F)(F)F)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H22F9N7O2/c23-20(24,25)11-38(14-2-1-13-16(22(29,30)31)18(40)35-34-17(13)14)4-3-15(39)36-5-7-37(8-6-36)19-32-9-12(10-33-19)21(26,27)28/h9-10,14H,1-8,11H2,(H,35,40)
• InChIKey: JVUDXUMAWSMVJG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 178181803) is 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=C(CCN(CC(F)(F)F)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is JVUDXUMAWSMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F9N7O2/c23-20(24,25)11-38(14-2-1-13-16(22(29,30)31)18(40)35-34-17(13)14)4-3-15(39)36-5-7-37(8-6-36)19-32-9-12(10-33-19)21(26,27)28/h9-10,14H,1-8,11H2,(H,35,40).

What are the key properties of 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 587.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 178181803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).