1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one

C28H28F8N4O5S — CID 134442408

About 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one

1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one (PubChem CID 134442408) has the molecular formula C28H28F8N4O5S and a molecular weight of 684.61 g/mol. Its IUPAC name is 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one.

Molecular Properties

• Compound Name: 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one
• PubChem CID: 134442408
• Molecular Formula: C28H28F8N4O5S
• Molecular Weight: 684.61 g/mol
• Exact Mass: 684.17
• IUPAC Name: 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one
• SMILES: CC(C)(O)CN1C(=O)CCN1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CCC12
• InChI: InChI=1S/C28H28F8N4O5S/c1-24(2,43)15-40-22(41)11-13-39(40)23(42)38-14-12-25(46(44,45)17-5-3-16(29)4-6-17)18-7-9-20(37-19(18)8-10-21(25)38)26(30,27(31,32)33)28(34,35)36/h3-7,9,21,43H,8,10-15H2,1-2H3
• InChIKey: UTFGYJDHSHGBBC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one?

The IUPAC name of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one (CID 134442408) is 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one.

What is the SMILES notation for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one?

The canonical SMILES for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one is CC(C)(O)CN1C(=O)CCN1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CCC12.

What is the InChIKey of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one?

The InChIKey is UTFGYJDHSHGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F8N4O5S/c1-24(2,43)15-40-22(41)11-13-39(40)23(42)38-14-12-25(46(44,45)17-5-3-16(29)4-6-17)18-7-9-20(37-19(18)8-10-21(25)38)26(30,27(31,32)33)28(34,35)36/h3-7,9,21,43H,8,10-15H2,1-2H3.

What are the key properties of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one?

1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one has a molecular weight of 684.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one is sourced from PubChem (CID 134442408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).