6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile

C33H41F5N6O — CID 171493733

About 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile

6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile (PubChem CID 171493733) has the molecular formula C33H41F5N6O and a molecular weight of 632.72 g/mol. Its IUPAC name is 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile
• PubChem CID: 171493733
• Molecular Formula: C33H41F5N6O
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.33
• IUPAC Name: 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile
• SMILES: CCCN(CCCCCCc1ccc(C#N)cn1)C(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F
• InChI: InChI=1S/C33H41F5N6O/c1-2-16-43(17-6-4-3-5-10-24-12-11-22(19-39)20-40-24)30(23-8-7-9-23)26-21-44(18-15-32(26,34)35)27-14-13-25-28(33(36,37)38)31(45)42-41-29(25)27/h11-12,20,26-27H,2-10,13-18,21H2,1H3,(H,42,45)
• InChIKey: UZVZAKINEUJRNU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile (CID 171493733) is 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile is CCCN(CCCCCCc1ccc(C#N)cn1)C(=C1CCC1)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F.

What is the InChIKey of 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile?

The InChIKey is UZVZAKINEUJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F5N6O/c1-2-16-43(17-6-4-3-5-10-24-12-11-22(19-39)20-40-24)30(23-8-7-9-23)26-21-44(18-15-32(26,34)35)27-14-13-25-28(33(36,37)38)31(45)42-41-29(25)27/h11-12,20,26-27H,2-10,13-18,21H2,1H3,(H,42,45).

What are the key properties of 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile?

6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile has a molecular weight of 632.72 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile is sourced from PubChem (CID 171493733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).