7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C25H35F3N4O2 — CID 171492687

IUPAC7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C1CC1)N(CCC)CCCCCC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C25H35F3N4O2/c1-3-12-31(16(2)17-8-9-17)13-6-4-5-7-21(33)18-14-32(15-18)20-11-10-19-22(25(26,27)28)24(34)30-29-23(19)20/h17-18,20H,2-15H2,1H3,(H,30,34)
InChIKeyWUBXHYJWNFHAIK-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.47
Rot. Bonds12

About 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492687) has the molecular formula C25H35F3N4O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492687
Molecular FormulaC25H35F3N4O2
Molecular Weight480.58 g/mol
Exact Mass480.27
IUPAC Name7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C1CC1)N(CCC)CCCCCC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C25H35F3N4O2/c1-3-12-31(16(2)17-8-9-17)13-6-4-5-7-21(33)18-14-32(15-18)20-11-10-19-22(25(26,27)28)24(34)30-29-23(19)20/h17-18,20H,2-15H2,1H3,(H,30,34)
InChIKeyWUBXHYJWNFHAIK-UHFFFAOYSA-N
XLogP4.47
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-[3-[6-[1-Cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171492686
butane;hexane;4-methyl-3-[[2-(3-methyl-2-oxopentyl)azetidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492966
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
N-[6-[3-fluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]azetidin-3-yl]-6-oxohexyl]-N-propylcyclopropanecarboxamide
CID 171493215
N-(6-cyclopropyl-6-oxohexyl)-3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]-methylamino]-N-propylpropanamide
CID 171493297
7-(3-Acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-cyclopropyl-2-[pentyl(propyl)amino]ethenol
CID 171493432

Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492687) is 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C1CC1)N(CCC)CCCCCC(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is WUBXHYJWNFHAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O2/c1-3-12-31(16(2)17-8-9-17)13-6-4-5-7-21(33)18-14-32(15-18)20-11-10-19-22(25(26,27)28)24(34)30-29-23(19)20/h17-18,20H,2-15H2,1H3,(H,30,34).
What are the key properties of 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 480.58 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-[1-cyclopropylethenyl(propyl)amino]hexanoyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).