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

C26H27F3N4O4 — CID 69160075

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

1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 69160075) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 69160075
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• SMILES: COc1cccc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1
• InChI: InChI=1S/C26H27F3N4O4/c1-37-19-4-2-3-16(13-19)23-20-8-10-31(11-12-34)24(20)25(36)33(30-23)22-14-17(32-9-7-18(35)15-32)5-6-21(22)26(27,28)29/h2-6,13-14,18,34-35H,7-12,15H2,1H3/t18-/m0/s1
• InChIKey: HHIDECYLNPWUBP-SFHVURJKSA-N
• XLogP: 2.85
• TPSA: 91.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 69160075) is 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COc1cccc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1.

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

The InChIKey is HHIDECYLNPWUBP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-37-19-4-2-3-16(13-19)23-20-8-10-31(11-12-34)24(20)25(36)33(30-23)22-14-17(32-9-7-18(35)15-32)5-6-21(22)26(27,28)29/h2-6,13-14,18,34-35H,7-12,15H2,1H3/t18-/m0/s1.

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

1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 516.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 69160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).