ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate

C28H29F3N4O6 — CID 69159390

About ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate

ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 69159390) has the molecular formula C28H29F3N4O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• PubChem CID: 69159390
• Molecular Formula: C28H29F3N4O6
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.20
• IUPAC Name: ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• SMILES: CCOC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c21
• InChI: InChI=1S/C28H29F3N4O6/c1-4-41-27(38)34-10-8-21-24(16-11-19(39-2)14-20(12-16)40-3)32-35(26(37)25(21)34)23-13-17(33-9-7-18(36)15-33)5-6-22(23)28(29,30)31/h5-6,11-14,18,36H,4,7-10,15H2,1-3H3
• InChIKey: KTGZITHBWCEGQM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (CID 69159390) is ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

What is the SMILES notation for ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The canonical SMILES for ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is CCOC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c21.

What is the InChIKey of ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The InChIKey is KTGZITHBWCEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O6/c1-4-41-27(38)34-10-8-21-24(16-11-19(39-2)14-20(12-16)40-3)32-35(26(37)25(21)34)23-13-17(33-9-7-18(36)15-33)5-6-22(23)28(29,30)31/h5-6,11-14,18,36H,4,7-10,15H2,1-3H3.

What are the key properties of ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 574.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 69159390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).