7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine

C26H45F3N4O2 — CID 171492741

IUPAC7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine
SMILESCC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCC.CC[C@@H](C)CCN(C)C
InChIInChI=1S/C15H18F3N3O2.C8H19N.C3H8/c1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-5-8(2)6-7-9(3)4;1-3-2/h10H,3-7H2,1-2H3,(H,20,23);8H,5-7H2,1-4H3;3H2,1-2H3/t;8-;/m.1./s1
InChIKeyKHNCKVADRWNDFH-RORZRARGSA-N
MW502.67 g/mol
LogP5.48
Rot. Bonds6

About 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine

7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine (PubChem CID 171492741) has the molecular formula C26H45F3N4O2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine.

Molecular Properties

Compound Name7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine
PubChem CID171492741
Molecular FormulaC26H45F3N4O2
Molecular Weight502.67 g/mol
Exact Mass502.35
IUPAC Name7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine
SMILESCC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCC.CC[C@@H](C)CCN(C)C
InChIInChI=1S/C15H18F3N3O2.C8H19N.C3H8/c1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-5-8(2)6-7-9(3)4;1-3-2/h10H,3-7H2,1-2H3,(H,20,23);8H,5-7H2,1-4H3;3H2,1-2H3/t;8-;/m.1./s1
InChIKeyKHNCKVADRWNDFH-RORZRARGSA-N
XLogP5.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine with MolForge

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Related Compounds

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-pentyl-N-propylcyclopropanecarboxamide
CID 171492852
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
CID 171493120
7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736
7-(3-Acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492742
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-(3,3-Dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492982
7-(3-Acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493187
7-(3-Methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493418
4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N,N-dipropylpyrrolidine-3-carboxamide
CID 171493553
7-[Methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493671

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine?
The IUPAC name of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine (CID 171492741) is 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine.
What is the SMILES notation for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine?
The canonical SMILES for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine is CC(=O)C1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCC.CC[C@@H](C)CCN(C)C.
What is the InChIKey of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine?
The InChIKey is KHNCKVADRWNDFH-RORZRARGSA-N. The full InChI is InChI=1S/C15H18F3N3O2.C8H19N.C3H8/c1-8(22)14(2)5-6-21(7-14)10-4-3-9-11(15(16,17)18)13(23)20-19-12(9)10;1-5-8(2)6-7-9(3)4;1-3-2/h10H,3-7H2,1-2H3,(H,20,23);8H,5-7H2,1-4H3;3H2,1-2H3/t;8-;/m.1./s1.
What are the key properties of 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine?
7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine has a molecular weight of 502.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine is sourced from PubChem (CID 171492741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).