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

C28H31F3N4O5 — CID 44512007

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

4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (PubChem CID 44512007) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 44512007
• Molecular Formula: C28H31F3N4O5
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.22
• IUPAC Name: 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
• SMILES: COCCN1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c21
• InChI: InChI=1S/C28H31F3N4O5/c1-38-11-10-33-9-7-22-25(17-12-20(39-2)15-21(13-17)40-3)32-35(27(37)26(22)33)24-14-18(34-8-6-19(36)16-34)4-5-23(24)28(29,30)31/h4-5,12-15,19,36H,6-11,16H2,1-3H3/t19-/m0/s1
• InChIKey: DRIFBYOSAPKMKM-IBGZPJMESA-N
• XLogP: 3.52
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one (CID 44512007) is 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is COCCN1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c21.

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

The InChIKey is DRIFBYOSAPKMKM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-38-11-10-33-9-7-22-25(17-12-20(39-2)15-21(13-17)40-3)32-35(27(37)26(22)33)24-14-18(34-8-6-19(36)16-34)4-5-23(24)28(29,30)31/h4-5,12-15,19,36H,6-11,16H2,1-3H3/t19-/m0/s1.

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

4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 560.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 44512007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).