[1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate

C20H13F4N7O5S — CID 174224964

About [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate

[1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate (PubChem CID 174224964) has the molecular formula C20H13F4N7O5S and a molecular weight of 539.43 g/mol. Its IUPAC name is [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate.

Molecular Properties

• Compound Name: [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate
• PubChem CID: 174224964
• Molecular Formula: C20H13F4N7O5S
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.06
• IUPAC Name: [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate
• SMILES: CCS(=O)(=O)OC(C(=O)Nc1ccc(F)cn1)n1c(=O)c2ccc(C(F)(F)F)nc2n2nc(C#N)cc12
• InChI: InChI=1S/C20H13F4N7O5S/c1-2-37(34,35)36-19(17(32)28-14-6-3-10(21)9-26-14)30-15-7-11(8-25)29-31(15)16-12(18(30)33)4-5-13(27-16)20(22,23)24/h3-7,9,19H,2H2,1H3,(H,26,28,32)
• InChIKey: ZKJKKUSDRCZJGO-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 161.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate?

The IUPAC name of [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate (CID 174224964) is [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate.

What is the SMILES notation for [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate?

The canonical SMILES for [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate is CCS(=O)(=O)OC(C(=O)Nc1ccc(F)cn1)n1c(=O)c2ccc(C(F)(F)F)nc2n2nc(C#N)cc12.

What is the InChIKey of [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate?

The InChIKey is ZKJKKUSDRCZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7O5S/c1-2-37(34,35)36-19(17(32)28-14-6-3-10(21)9-26-14)30-15-7-11(8-25)29-31(15)16-12(18(30)33)4-5-13(27-16)20(22,23)24/h3-7,9,19H,2H2,1H3,(H,26,28,32).

What are the key properties of [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate?

[1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate has a molecular weight of 539.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-cyano-8-oxo-12-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl] ethanesulfonate is sourced from PubChem (CID 174224964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).