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

C30H47F3N6O2 — CID 171493616

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

butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine (PubChem CID 171493616) has the molecular formula C30H47F3N6O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine.

Molecular Properties

• Compound Name: butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine
• PubChem CID: 171493616
• Molecular Formula: C30H47F3N6O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.37
• IUPAC Name: butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine
• SMILES: CCCC.CCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.[H]/N=C/c1ccc(C)nc1
• InChI: InChI=1S/C19H29F3N4O2.C7H8N2.C4H10/c1-4-6-11-26(10-5-2)15(27)9-12-25(3)14-8-7-13-16(19(20,21)22)18(28)24-23-17(13)14;1-6-2-3-7(4-8)5-9-6;1-3-4-2/h14H,4-12H2,1-3H3,(H,24,28);2-5,8H,1H3;3-4H2,1-2H3/b;8-4+
• InChIKey: FLAOCAYHLOYWNS-UCBLOGBOSA-N
• XLogP: 6.33
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine?

The IUPAC name of butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine (CID 171493616) is butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine.

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

The canonical SMILES for butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine is CCCC.CCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.[H]/N=C/c1ccc(C)nc1.

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

The InChIKey is FLAOCAYHLOYWNS-UCBLOGBOSA-N. The full InChI is InChI=1S/C19H29F3N4O2.C7H8N2.C4H10/c1-4-6-11-26(10-5-2)15(27)9-12-25(3)14-8-7-13-16(19(20,21)22)18(28)24-23-17(13)14;1-6-2-3-7(4-8)5-9-6;1-3-4-2/h14H,4-12H2,1-3H3,(H,24,28);2-5,8H,1H3;3-4H2,1-2H3/b;8-4+;.

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

butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine has a molecular weight of 580.74 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine is sourced from PubChem (CID 171493616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).