N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

C35H43F3N6O5 — CID 143463149

About N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (PubChem CID 143463149) has the molecular formula C35H43F3N6O5 and a molecular weight of 684.76 g/mol. Its IUPAC name is N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
• PubChem CID: 143463149
• Molecular Formula: C35H43F3N6O5
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.32
• IUPAC Name: N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)NCCCCCCNC(C)=O)c1
• InChI: InChI=1S/C35H43F3N6O5/c1-23(45)39-13-6-4-5-7-14-40-31(46)22-43-17-12-28-32(24-18-26(48-2)21-27(19-24)49-3)41-44(34(47)33(28)43)30-20-25(42-15-8-9-16-42)10-11-29(30)35(36,37)38/h10-11,18-21H,4-9,12-17,22H2,1-3H3,(H,39,45)(H,40,46)
• InChIKey: MYKVHCRPVAOYNA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?

The IUPAC name of N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (CID 143463149) is N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.

What is the SMILES notation for N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?

The canonical SMILES for N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is COc1cc(OC)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)NCCCCCCNC(C)=O)c1.

What is the InChIKey of N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?

The InChIKey is MYKVHCRPVAOYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O5/c1-23(45)39-13-6-4-5-7-14-40-31(46)22-43-17-12-28-32(24-18-26(48-2)21-27(19-24)49-3)41-44(34(47)33(28)43)30-20-25(42-15-8-9-16-42)10-11-29(30)35(36,37)38/h10-11,18-21H,4-9,12-17,22H2,1-3H3,(H,39,45)(H,40,46).

What are the key properties of N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide?

N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide has a molecular weight of 684.76 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamidohexyl)-2-[4-(3,5-dimethoxyphenyl)-7-oxo-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is sourced from PubChem (CID 143463149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).