N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide

C25H26F3N5O5 — CID 138585459

About N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide

N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide (PubChem CID 138585459) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide
• PubChem CID: 138585459
• Molecular Formula: C25H26F3N5O5
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.19
• IUPAC Name: N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide
• SMILES: CN(C)C(=O)COCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c1=O
• InChI: InChI=1S/C25H26F3N5O5/c1-31(2)21(34)15-37-14-13-32-12-4-7-20(24(32)36)29-22-18-5-3-6-19(18)23(35)33(30-22)16-8-10-17(11-9-16)38-25(26,27)28/h4,7-12H,3,5-6,13-15H2,1-2H3,(H,29,30)
• InChIKey: BBAALYZAZYVTID-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide?

The IUPAC name of N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide (CID 138585459) is N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide?

The canonical SMILES for N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide is CN(C)C(=O)COCCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCC3)c1=O.

What is the InChIKey of N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide?

The InChIKey is BBAALYZAZYVTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c1-31(2)21(34)15-37-14-13-32-12-4-7-20(24(32)36)29-22-18-5-3-6-19(18)23(35)33(30-22)16-8-10-17(11-9-16)38-25(26,27)28/h4,7-12H,3,5-6,13-15H2,1-2H3,(H,29,30).

What are the key properties of N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide?

N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide has a molecular weight of 533.51 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide is sourced from PubChem (CID 138585459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).