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

C30H33F3N4O6 — CID 91420257

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

tert-butyl 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 91420257) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl 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: 91420257
• Molecular Formula: C30H33F3N4O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.24
• IUPAC Name: tert-butyl 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: COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H33F3N4O6/c1-29(2,3)43-28(40)36-11-9-22-25(17-12-20(41-4)15-21(13-17)42-5)34-37(27(39)26(22)36)24-14-18(35-10-8-19(38)16-35)6-7-23(24)30(31,32)33/h6-7,12-15,19,38H,8-11,16H2,1-5H3
• InChIKey: UNRZDJVCJJVJHM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 91420257) is tert-butyl 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 tert-butyl 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 tert-butyl 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 COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 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 UNRZDJVCJJVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-29(2,3)43-28(40)36-11-9-22-25(17-12-20(41-4)15-21(13-17)42-5)34-37(27(39)26(22)36)24-14-18(35-10-8-19(38)16-35)6-7-23(24)30(31,32)33/h6-7,12-15,19,38H,8-11,16H2,1-5H3.

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

tert-butyl 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 602.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 91420257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).