3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane

C32H47F3N6O2 — CID 171492921

About 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane

3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane (PubChem CID 171492921) has the molecular formula C32H47F3N6O2 and a molecular weight of 604.76 g/mol. Its IUPAC name is 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane.

Molecular Properties

• Compound Name: 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane
• PubChem CID: 171492921
• Molecular Formula: C32H47F3N6O2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.37
• IUPAC Name: 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane
• SMILES: CC.CCCCN(CC(C)C(=O)N(CCC)CCCCCc1ccc(C#N)cn1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C30H41F3N6O2.C2H6/c1-4-6-16-39(25-14-13-24-26(30(31,32)33)28(40)37-36-27(24)25)20-21(3)29(41)38(15-5-2)17-9-7-8-10-23-12-11-22(18-34)19-35-23;1-2/h11-12,19,21,25H,4-10,13-17,20H2,1-3H3,(H,37,40);1-2H3
• InChIKey: HQJUCRRHOAOJJS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	6.46
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 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane?

The IUPAC name of 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane (CID 171492921) is 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane.

What is the SMILES notation for 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane?

The canonical SMILES for 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane is CC.CCCCN(CC(C)C(=O)N(CCC)CCCCCc1ccc(C#N)cn1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane?

The InChIKey is HQJUCRRHOAOJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N6O2.C2H6/c1-4-6-16-39(25-14-13-24-26(30(31,32)33)28(40)37-36-27(24)25)20-21(3)29(41)38(15-5-2)17-9-7-8-10-23-12-11-22(18-34)19-35-23;1-2/h11-12,19,21,25H,4-10,13-17,20H2,1-3H3,(H,37,40);1-2H3.

What are the key properties of 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane?

3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane has a molecular weight of 604.76 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-N-propylpropanamide;ethane is sourced from PubChem (CID 171492921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).