2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

C26H26F3N5O4 — CID 69159830

About 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide

2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (PubChem CID 69159830) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
• PubChem CID: 69159830
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide
• SMILES: COc1cccc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(N)=O)c1
• InChI: InChI=1S/C26H26F3N5O4/c1-38-18-4-2-3-15(11-18)23-19-8-10-33(14-22(30)36)24(19)25(37)34(31-23)21-12-16(32-9-7-17(35)13-32)5-6-20(21)26(27,28)29/h2-6,11-12,17,35H,7-10,13-14H2,1H3,(H2,30,36)
• InChIKey: CRMMERWNNHNHKX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide (CID 69159830) is 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide.

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

The canonical SMILES for 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is COc1cccc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(N)=O)c1.

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

The InChIKey is CRMMERWNNHNHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-38-18-4-2-3-15(11-18)23-19-8-10-33(14-22(30)36)24(19)25(37)34(31-23)21-12-16(32-9-7-17(35)13-32)5-6-20(21)26(27,28)29/h2-6,11-12,17,35H,7-10,13-14H2,1H3,(H2,30,36).

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

2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide has a molecular weight of 529.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetamide is sourced from PubChem (CID 69159830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).