2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide

C22H26F3N7O4 — CID 175401773

About 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide

2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide (PubChem CID 175401773) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide.

Molecular Properties

• Compound Name: 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
• PubChem CID: 175401773
• Molecular Formula: C22H26F3N7O4
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide
• SMILES: O=C(CC1CCN(c2ncc3c(n2)CCC3=O)CC1)NOCCCNc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H26F3N7O4/c23-22(24,25)19-16(12-28-30-20(19)35)26-6-1-9-36-31-18(34)10-13-4-7-32(8-5-13)21-27-11-14-15(29-21)2-3-17(14)33/h11-13H,1-10H2,(H,31,34)(H2,26,30,35)
• InChIKey: DHGSYYAFDRHSGF-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?

The IUPAC name of 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide (CID 175401773) is 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide.

What is the SMILES notation for 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?

The canonical SMILES for 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide is O=C(CC1CCN(c2ncc3c(n2)CCC3=O)CC1)NOCCCNc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?

The InChIKey is DHGSYYAFDRHSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c23-22(24,25)19-16(12-28-30-20(19)35)26-6-1-9-36-31-18(34)10-13-4-7-32(8-5-13)21-27-11-14-15(29-21)2-3-17(14)33/h11-13H,1-10H2,(H,31,34)(H2,26,30,35).

What are the key properties of 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide?

2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide has a molecular weight of 509.49 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-2-yl)piperidin-4-yl]-N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]acetamide is sourced from PubChem (CID 175401773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).