2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid

C29H30F3N5O4 — CID 69162662

About 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid

2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid (PubChem CID 69162662) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid
• PubChem CID: 69162662
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid
• SMILES: CC(=O)NC1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(C)cc(C)c4)c4c(c3=O)N(CC(=O)O)CC4)c2)C1
• InChI: InChI=1S/C29H30F3N5O4/c1-16-10-17(2)12-19(11-16)26-22-7-9-36(15-25(39)40)27(22)28(41)37(34-26)24-13-21(4-5-23(24)29(30,31)32)35-8-6-20(14-35)33-18(3)38/h4-5,10-13,20H,6-9,14-15H2,1-3H3,(H,33,38)(H,39,40)
• InChIKey: YFVRSRYSMDJABF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?

The IUPAC name of 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid (CID 69162662) is 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid.

What is the SMILES notation for 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?

The canonical SMILES for 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid is CC(=O)NC1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(C)cc(C)c4)c4c(c3=O)N(CC(=O)O)CC4)c2)C1.

What is the InChIKey of 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?

The InChIKey is YFVRSRYSMDJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-16-10-17(2)12-19(11-16)26-22-7-9-36(15-25(39)40)27(22)28(41)37(34-26)24-13-21(4-5-23(24)29(30,31)32)35-8-6-20(14-35)33-18(3)38/h4-5,10-13,20H,6-9,14-15H2,1-3H3,(H,33,38)(H,39,40).

What are the key properties of 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid?

2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid has a molecular weight of 569.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(3-acetamidopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3,5-dimethylphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetic acid is sourced from PubChem (CID 69162662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).