5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

C29H41F3N6O3 — CID 171492952

About 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide

5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (PubChem CID 171492952) has the molecular formula C29H41F3N6O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
• PubChem CID: 171492952
• Molecular Formula: C29H41F3N6O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.32
• IUPAC Name: 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
• SMILES: CCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.Cc1ccc(C2CN2)cn1
• InChI: InChI=1S/C21H31F3N4O3.C8H10N2/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15;1-6-2-3-7(4-9-6)8-5-10-8/h15-16H,3-13H2,1-2H3,(H,26,29);2-4,8,10H,5H2,1H3
• InChIKey: HPMOHSUWVGJZOO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide (CID 171492952) is 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide.

What is the SMILES notation for 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The canonical SMILES for 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is CCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.Cc1ccc(C2CN2)cn1.

What is the InChIKey of 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

The InChIKey is HPMOHSUWVGJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3.C8H10N2/c1-3-5-6-10-27(9-4-2)20(30)16-13-28(11-12-31-16)15-8-7-14-17(21(22,23)24)19(29)26-25-18(14)15;1-6-2-3-7(4-9-6)8-5-10-8/h15-16H,3-13H2,1-2H3,(H,26,29);2-4,8,10H,5H2,1H3.

What are the key properties of 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide?

5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aziridin-2-yl)-2-methylpyridine;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide is sourced from PubChem (CID 171492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).