2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide

C20H27F3N4O3 — CID 176539118

IUPAC2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide
SMILESCNC(C1=C=C(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)C1)C(F)(F)F
InChIInChI=1S/C20H27F3N4O3/c1-11(2)10-30-15-8-17(29)27(26-18(15)12(3)4)9-16(28)25-14-6-13(7-14)19(24-5)20(21,22)23/h8,11-12,19,24H,6,9-10H2,1-5H3,(H,25,28)
InChIKeyZYNXWMPVUOLXNR-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.48
Rot. Bonds9

About 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide

2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide (PubChem CID 176539118) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide
PubChem CID176539118
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide
SMILESCNC(C1=C=C(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)C1)C(F)(F)F
InChIInChI=1S/C20H27F3N4O3/c1-11(2)10-30-15-8-17(29)27(26-18(15)12(3)4)9-16(28)25-14-6-13(7-14)19(24-5)20(21,22)23/h8,11-12,19,24H,6,9-10H2,1-5H3,(H,25,28)
InChIKeyZYNXWMPVUOLXNR-UHFFFAOYSA-N
XLogP2.48
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide with MolForge

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Related Compounds

N-(5,5-difluoropent-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914142
N-(5-amino-6,6,6-trifluorohex-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914181
N-(4-fluorobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914320
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen
CID 176539117
N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
N-(4-aminobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914301
N-(1-azaspiro[3.3]heptan-6-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 170557222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide?
The IUPAC name of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide (CID 176539118) is 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide?
The canonical SMILES for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide is CNC(C1=C=C(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)C1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide?
The InChIKey is ZYNXWMPVUOLXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-11(2)10-30-15-8-17(29)27(26-18(15)12(3)4)9-16(28)25-14-6-13(7-14)19(24-5)20(21,22)23/h8,11-12,19,24H,6,9-10H2,1-5H3,(H,25,28).
What are the key properties of 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide?
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[3-[2,2,2-trifluoro-1-(methylamino)ethyl]cyclobuta-1,2-dien-1-yl]acetamide is sourced from PubChem (CID 176539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).