6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

C30H41F6N5O — CID 171493108

About 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (PubChem CID 171493108) has the molecular formula C30H41F6N5O and a molecular weight of 601.68 g/mol. Its IUPAC name is 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 171493108
• Molecular Formula: C30H41F6N5O
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.32
• IUPAC Name: 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
• SMILES: C=C(CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N(CCC)CCCCC/C1=N/C=C(C(F)(F)F)\C=C/CC1
• InChI: InChI=1S/C30H41F6N5O/c1-5-16-41(17-10-6-7-12-22-13-9-8-11-21(19-38-22)29(31,32)33)20(2)14-15-37-26-25-23(18-28(26,3)4)24(30(34,35)36)27(42)40-39-25/h8,11,19,26,37H,2,5-7,9-10,12-18H2,1,3-4H3,(H,40,42)/b11-8-,21-19+,38-22-
• InChIKey: HFNYKRYDHOUWKH-AKLZYFBXSA-N
• XLogP: 7.42
• TPSA: 73.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (CID 171493108) is 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is C=C(CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N(CCC)CCCCC/C1=N/C=C(C(F)(F)F)\C=C/CC1.

What is the InChIKey of 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

The InChIKey is HFNYKRYDHOUWKH-AKLZYFBXSA-N. The full InChI is InChI=1S/C30H41F6N5O/c1-5-16-41(17-10-6-7-12-22-13-9-8-11-21(19-38-22)29(31,32)33)20(2)14-15-37-26-25-23(18-28(26,3)4)24(30(34,35)36)27(42)40-39-25/h8,11,19,26,37H,2,5-7,9-10,12-18H2,1,3-4H3,(H,40,42)/b11-8-,21-19+,38-22-.

What are the key properties of 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?

6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one has a molecular weight of 601.68 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).