3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H23F6N7O2 — CID 171648406

About 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648406) has the molecular formula C22H23F6N7O2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171648406
• Molecular Formula: C22H23F6N7O2
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CCN1CC2(c3cc(C(F)(F)F)c(=O)[nH]n3)CC1C2)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H23F6N7O2/c23-21(24,25)13-10-29-19(30-11-13)34-5-3-33(4-6-34)17(36)1-2-35-12-20(8-14(35)9-20)16-7-15(22(26,27)28)18(37)32-31-16/h7,10-11,14H,1-6,8-9,12H2,(H,32,37)
• InChIKey: JVQUCTXKOYWDHQ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648406) is 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCN1CC2(c3cc(C(F)(F)F)c(=O)[nH]n3)CC1C2)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is JVQUCTXKOYWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N7O2/c23-21(24,25)13-10-29-19(30-11-13)34-5-3-33(4-6-34)17(36)1-2-35-12-20(8-14(35)9-20)16-7-15(22(26,27)28)18(37)32-31-16/h7,10-11,14H,1-6,8-9,12H2,(H,32,37).

What are the key properties of 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 531.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-2-azabicyclo[2.1.1]hexan-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).