[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate

C23H16F5N3O3S — CID 142341543

About [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate

[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 142341543) has the molecular formula C23H16F5N3O3S and a molecular weight of 509.46 g/mol. Its IUPAC name is [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate
• PubChem CID: 142341543
• Molecular Formula: C23H16F5N3O3S
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.08
• IUPAC Name: [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cccc(C23CC(C2)C2C[C@@H]2c2cc(-c4c(F)cccc4F)nnc23)n1)C(F)(F)F
• InChI: InChI=1S/C23H16F5N3O3S/c24-15-3-1-4-16(25)20(15)17-8-14-13-7-12(13)11-9-22(10-11,21(14)31-30-17)18-5-2-6-19(29-18)34-35(32,33)23(26,27)28/h1-6,8,11-13H,7,9-10H2/t11?,12?,13-,22?/m0/s1
• InChIKey: CIOQXLFPBFPVSQ-CDDOHDJSSA-N
• XLogP: 4.86
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate?

The IUPAC name of [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate (CID 142341543) is [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate?

The canonical SMILES for [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(C23CC(C2)C2C[C@@H]2c2cc(-c4c(F)cccc4F)nnc23)n1)C(F)(F)F.

What is the InChIKey of [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate?

The InChIKey is CIOQXLFPBFPVSQ-CDDOHDJSSA-N. The full InChI is InChI=1S/C23H16F5N3O3S/c24-15-3-1-4-16(25)20(15)17-8-14-13-7-12(13)11-9-22(10-11,21(14)31-30-17)18-5-2-6-19(29-18)34-35(32,33)23(26,27)28/h1-6,8,11-13H,7,9-10H2/t11?,12?,13-,22?/m0/s1.

What are the key properties of [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate?

[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 509.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 142341543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).