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

C27H37F3N6O2 — CID 171492786

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

3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile (PubChem CID 171492786) has the molecular formula C27H37F3N6O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile
• PubChem CID: 171492786
• Molecular Formula: C27H37F3N6O2
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.29
• IUPAC Name: 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile
• SMILES: CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1C.Cc1ccc(C#N)cn1
• InChI: InChI=1S/C20H31F3N4O2.C7H6N2/c1-4-6-7-11-27(10-5-2)15(28)8-9-24-17-13(3)12-14-16(20(21,22)23)19(29)26-25-18(14)17;1-6-2-3-7(4-8)5-9-6/h13,17,24H,4-12H2,1-3H3,(H,26,29);2-3,5H,1H3
• InChIKey: QLDVBLAIJQOAEO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile?

The IUPAC name of 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile (CID 171492786) is 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile.

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

The canonical SMILES for 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile is CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1C.Cc1ccc(C#N)cn1.

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

The InChIKey is QLDVBLAIJQOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.C7H6N2/c1-4-6-7-11-27(10-5-2)15(28)8-9-24-17-13(3)12-14-16(20(21,22)23)19(29)26-25-18(14)17;1-6-2-3-7(4-8)5-9-6/h13,17,24H,4-12H2,1-3H3,(H,26,29);2-3,5H,1H3.

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

3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile has a molecular weight of 534.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171492786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).