7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile

C33H48F3N5O2 — CID 171493283

About 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile

7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile (PubChem CID 171493283) has the molecular formula C33H48F3N5O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile
• PubChem CID: 171493283
• Molecular Formula: C33H48F3N5O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.38
• IUPAC Name: 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile
• SMILES: CC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCC(C)CC[C@@H](C)C(C)CCCCc1ccc(C#N)cn1
• InChI: InChI=1S/C20H32N2.C13H16F3N3O2/c1-5-16(2)10-11-18(4)17(3)8-6-7-9-20-13-12-19(14-21)15-22-20;1-7(20)5-6-19(2)9-4-3-8-10(13(14,15)16)12(21)18-17-11(8)9/h12-13,15-18H,5-11H2,1-4H3;9H,3-6H2,1-2H3,(H,18,21)/t16?,17?,18-;/m1./s1
• InChIKey: OWPXXNXJHKNBMJ-QSKWFWJOSA-N
• XLogP: 7.45
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	7.45
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 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile?

The IUPAC name of 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile (CID 171493283) is 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile.

What is the SMILES notation for 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile?

The canonical SMILES for 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile is CC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCC(C)CC[C@@H](C)C(C)CCCCc1ccc(C#N)cn1.

What is the InChIKey of 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile?

The InChIKey is OWPXXNXJHKNBMJ-QSKWFWJOSA-N. The full InChI is InChI=1S/C20H32N2.C13H16F3N3O2/c1-5-16(2)10-11-18(4)17(3)8-6-7-9-20-13-12-19(14-21)15-22-20;1-7(20)5-6-19(2)9-4-3-8-10(13(14,15)16)12(21)18-17-11(8)9/h12-13,15-18H,5-11H2,1-4H3;9H,3-6H2,1-2H3,(H,18,21)/t16?,17?,18-;/m1./s1.

What are the key properties of 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile?

7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile has a molecular weight of 603.77 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile is sourced from PubChem (CID 171493283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).