3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H21F4N7O2 — CID 171648442

About 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648442) has the molecular formula C19H21F4N7O2 and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171648442
• Molecular Formula: C19H21F4N7O2
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.17
• IUPAC Name: 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(F)cn2)CC1
• InChI: InChI=1S/C19H21F4N7O2/c20-12-9-24-18(25-10-12)29-6-4-28(5-7-29)16(31)11-30-3-1-2-15(30)14-8-13(19(21,22)23)17(32)27-26-14/h8-10,15H,1-7,11H2,(H,27,32)
• InChIKey: WAVYLPCQEOIMKX-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648442) is 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(F)cn2)CC1.

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

The InChIKey is WAVYLPCQEOIMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N7O2/c20-12-9-24-18(25-10-12)29-6-4-28(5-7-29)16(31)11-30-3-1-2-15(30)14-8-13(19(21,22)23)17(32)27-26-14/h8-10,15H,1-7,11H2,(H,27,32).

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

3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 455.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).