2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C21H22F6N8O3 — CID 165392692

About 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 165392692) has the molecular formula C21H22F6N8O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• PubChem CID: 165392692
• Molecular Formula: C21H22F6N8O3
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• SMILES: CC(COCC(=O)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C21H22F6N8O3/c1-11(35-14-8-30-32-18(37)16(14)17(33-35)21(25,26)27)9-38-10-15(36)31-13-2-4-34(5-3-13)19-28-6-12(7-29-19)20(22,23)24/h6-8,11,13H,2-5,9-10H2,1H3,(H,31,36)(H,32,37)
• InChIKey: JGWFVSLAGQTRIN-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 165392692) is 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is CC(COCC(=O)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

What is the InChIKey of 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The InChIKey is JGWFVSLAGQTRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N8O3/c1-11(35-14-8-30-32-18(37)16(14)17(33-35)21(25,26)27)9-38-10-15(36)31-13-2-4-34(5-3-13)19-28-6-12(7-29-19)20(22,23)24/h6-8,11,13H,2-5,9-10H2,1H3,(H,31,36)(H,32,37).

What are the key properties of 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 548.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 165392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).