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

C26H26F4N4O4 — CID 69162399

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

4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 69162399) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 69162399
• Molecular Formula: C26H26F4N4O4
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• SMILES: COc1cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)ccc1F
• InChI: InChI=1S/C26H26F4N4O4/c1-38-22-12-15(2-5-20(22)27)23-18-7-9-32(10-11-35)24(18)25(37)34(31-23)21-13-16(33-8-6-17(36)14-33)3-4-19(21)26(28,29)30/h2-5,12-13,17,35-36H,6-11,14H2,1H3/t17-/m0/s1
• InChIKey: YTWRXXMKMRWOIL-KRWDZBQOSA-N
• XLogP: 2.99
• TPSA: 91.06 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	534.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 69162399) is 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COc1cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)ccc1F.

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

The InChIKey is YTWRXXMKMRWOIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26F4N4O4/c1-38-22-12-15(2-5-20(22)27)23-18-7-9-32(10-11-35)24(18)25(37)34(31-23)21-13-16(33-8-6-17(36)14-33)3-4-19(21)26(28,29)30/h2-5,12-13,17,35-36H,6-11,14H2,1H3/t17-/m0/s1.

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

4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 534.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-3-methoxyphenyl)-1-(2-hydroxyethyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 69162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).