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

C29H31F6N3O5S — CID 158952935

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

(3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (PubChem CID 158952935) has the molecular formula C29H31F6N3O5S and a molecular weight of 647.64 g/mol. Its IUPAC name is (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
• PubChem CID: 158952935
• Molecular Formula: C29H31F6N3O5S
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.19
• IUPAC Name: (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
• SMILES: CC(C)(O)CN1C(=O)[C@H](F)C[C@@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)nc3CCC12
• InChI: InChI=1S/C29H31F6N3O5S/c1-26(2,41)15-38-21(14-19(31)24(38)39)25(40)37-13-12-28(44(42,43)17-6-4-16(30)5-7-17)18-8-10-22(27(3,32)29(33,34)35)36-20(18)9-11-23(28)37/h4-8,10,19,21,23,41H,9,11-15H2,1-3H3/t19-,21-,23?,27?,28?/m1/s1
• InChIKey: VFLKAZMDBMPLRW-PYCHKXFSSA-N
• XLogP: 3.89
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (CID 158952935) is (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.

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

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

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

The InChIKey is VFLKAZMDBMPLRW-PYCHKXFSSA-N. The full InChI is InChI=1S/C29H31F6N3O5S/c1-26(2,41)15-38-21(14-19(31)24(38)39)25(40)37-13-12-28(44(42,43)17-6-4-16(30)5-7-17)18-8-10-22(27(3,32)29(33,34)35)36-20(18)9-11-23(28)37/h4-8,10,19,21,23,41H,9,11-15H2,1-3H3/t19-,21-,23?,27?,28?/m1/s1.

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

(3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one has a molecular weight of 647.64 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-fluoro-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 158952935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).