7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine

C36H55F5N4O2 — CID 171493186

IUPAC7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
SMILESCC(=O)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C18H29F2N.C14H16F3N3O2.C4H10/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-7(21)8-4-5-20(6-8)10-3-2-9-11(14(15,16)17)13(22)19-18-12(9)10;1-3-4-2/h11,13-15H,4-10,12H2,1-3H3;8,10H,2-6H2,1H3,(H,19,22);3-4H2,1-2H3/b16-11+,17-13-,21-14-;;/t15-;;/m1../s1
InChIKeySNTSIMGHCGPGLT-ZMJRDXFWSA-N
MW670.85 g/mol
LogP9.81
Rot. Bonds11

About 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine

7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine (PubChem CID 171493186) has the molecular formula C36H55F5N4O2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine.

Molecular Properties

Compound Name7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
PubChem CID171493186
Molecular FormulaC36H55F5N4O2
Molecular Weight670.85 g/mol
Exact Mass670.42
IUPAC Name7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
SMILESCC(=O)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C18H29F2N.C14H16F3N3O2.C4H10/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-7(21)8-4-5-20(6-8)10-3-2-9-11(14(15,16)17)13(22)19-18-12(9)10;1-3-4-2/h11,13-15H,4-10,12H2,1-3H3;8,10H,2-6H2,1H3,(H,19,22);3-4H2,1-2H3/b16-11+,17-13-,21-14-;;/t15-;;/m1../s1
InChIKeySNTSIMGHCGPGLT-ZMJRDXFWSA-N
XLogP9.81
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-acetyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;2-methyl-N-propyl-N-[3-[(2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]propyl]propanamide
CID 171492661
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methyl-N-pentyl-N-propylbutanamide;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492717
(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;ethane;2-methylprop-1-en-1-one;N-methyl-N-propylpentan-1-amine;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492753
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-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methylbutane;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide
CID 171493028
2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;1,1,1-trifluoropropane
CID 171493184
(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;(E)-1-[pentyl(propyl)amino]prop-1-en-1-ol;7-propanoyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493292
7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
CID 171493395
2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493476

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine?
The IUPAC name of 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine (CID 171493186) is 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine.
What is the SMILES notation for 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine?
The canonical SMILES for 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine is CC(=O)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCC.CC[C@@H](C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.
What is the InChIKey of 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine?
The InChIKey is SNTSIMGHCGPGLT-ZMJRDXFWSA-N. The full InChI is InChI=1S/C18H29F2N.C14H16F3N3O2.C4H10/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20;1-7(21)8-4-5-20(6-8)10-3-2-9-11(14(15,16)17)13(22)19-18-12(9)10;1-3-4-2/h11,13-15H,4-10,12H2,1-3H3;8,10H,2-6H2,1H3,(H,19,22);3-4H2,1-2H3/b16-11+,17-13-,21-14-;;/t15-;;/m1../s1.
What are the key properties of 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine?
7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine has a molecular weight of 670.85 g/mol, XLogP of 9.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;butane;(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine is sourced from PubChem (CID 171493186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).