3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H22F6N6O2 — CID 171648376

About 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648376) has the molecular formula C21H22F6N6O2 and a molecular weight of 504.44 g/mol. Its IUPAC name is 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171648376
• Molecular Formula: C21H22F6N6O2
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C21H22F6N6O2/c22-20(23,24)13-3-4-17(28-11-13)31-6-8-32(9-7-31)18(34)12-33-5-1-2-16(33)15-10-14(21(25,26)27)19(35)30-29-15/h3-4,10-11,16H,1-2,5-9,12H2,(H,30,35)
• InChIKey: HULRVMVXYPDSQH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648376) is 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is HULRVMVXYPDSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O2/c22-20(23,24)13-3-4-17(28-11-13)31-6-8-32(9-7-31)18(34)12-33-5-1-2-16(33)15-10-14(21(25,26)27)19(35)30-29-15/h3-4,10-11,16H,1-2,5-9,12H2,(H,30,35).

What are the key properties of 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 504.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).