(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

C49H46F9N3O7S — CID 158339993

About (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (PubChem CID 158339993) has the molecular formula C49H46F9N3O7S and a molecular weight of 991.97 g/mol. Its IUPAC name is (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
• PubChem CID: 158339993
• Molecular Formula: C49H46F9N3O7S
• Molecular Weight: 991.97 g/mol
• Exact Mass: 991.29
• IUPAC Name: (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
• SMILES: O=C(N1CCC[C@@H]2c3cc(-c4ccoc4)ccc3C[C@@H]21)C(F)(F)F.O=C(N1CCC[C@@H]2c3cc(OS(=O)(=O)C(F)(F)F)ccc3C[C@@H]21)C(F)(F)F.c1cc(-c2ccc3c(c2)[C@H]2CCCN[C@H]2C3)co1
• InChI: InChI=1S/C18H16F3NO2.C16H17NO.C15H13F6NO4S/c19-18(20,21)17(23)22-6-1-2-14-15-8-11(13-5-7-24-10-13)3-4-12(15)9-16(14)22;1-2-14-15-8-11(13-5-7-18-10-13)3-4-12(15)9-16(14)17-6-1;16-14(17,18)13(23)22-5-1-2-10-11-7-9(4-3-8(11)6-12(10)22)26-27(24,25)15(19,20)21/h3-5,7-8,10,14,16H,1-2,6,9H2;3-5,7-8,10,14,16-17H,1-2,6,9H2;3-4,7,10,12H,1-2,5-6H2/t2*14-,16+;10-,12+/m111/s1
• InChIKey: GRARNPVUFUBMGP-LLYLNJBUSA-N
• XLogP: 10.59
• TPSA: 122.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.97
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The IUPAC name of (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (CID 158339993) is (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is O=C(N1CCC[C@@H]2c3cc(-c4ccoc4)ccc3C[C@@H]21)C(F)(F)F.O=C(N1CCC[C@@H]2c3cc(OS(=O)(=O)C(F)(F)F)ccc3C[C@@H]21)C(F)(F)F.c1cc(-c2ccc3c(c2)[C@H]2CCCN[C@H]2C3)co1.

What is the InChIKey of (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

The InChIKey is GRARNPVUFUBMGP-LLYLNJBUSA-N. The full InChI is InChI=1S/C18H16F3NO2.C16H17NO.C15H13F6NO4S/c19-18(20,21)17(23)22-6-1-2-14-15-8-11(13-5-7-24-10-13)3-4-12(15)9-16(14)22;1-2-14-15-8-11(13-5-7-18-10-13)3-4-12(15)9-16(14)17-6-1;16-14(17,18)13(23)22-5-1-2-10-11-7-9(4-3-8(11)6-12(10)22)26-27(24,25)15(19,20)21/h3-5,7-8,10,14,16H,1-2,6,9H2;3-5,7-8,10,14,16-17H,1-2,6,9H2;3-4,7,10,12H,1-2,5-6H2/t2*14-,16+;10-,12+/m111/s1.

What are the key properties of (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?

(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 991.97 g/mol, XLogP of 10.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158339993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).