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

C27H27F3N4O5 — CID 44512005

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

1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 44512005) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 44512005
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(C)=O)c1
• InChI: InChI=1S/C27H27F3N4O5/c1-15(35)33-9-7-21-24(16-10-19(38-2)13-20(11-16)39-3)31-34(26(37)25(21)33)23-12-17(32-8-6-18(36)14-32)4-5-22(23)27(28,29)30/h4-5,10-13,18,36H,6-9,14H2,1-3H3/t18-/m0/s1
• InChIKey: XKDRDWOOYONDAF-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 44512005) is 1-acetyl-4-(3,5-dimethoxyphenyl)-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 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(C)=O)c1.

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

The InChIKey is XKDRDWOOYONDAF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-15(35)33-9-7-21-24(16-10-19(38-2)13-20(11-16)39-3)31-34(26(37)25(21)33)23-12-17(32-8-6-18(36)14-32)4-5-22(23)27(28,29)30/h4-5,10-13,18,36H,6-9,14H2,1-3H3/t18-/m0/s1.

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

1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 544.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 44512005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).