[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C26H25F6N5O6 — CID 155867446

About [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867446) has the molecular formula C26H25F6N5O6 and a molecular weight of 617.50 g/mol. Its IUPAC name is [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155867446
• Molecular Formula: C26H25F6N5O6
• Molecular Weight: 617.50 g/mol
• Exact Mass: 617.17
• IUPAC Name: [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N5O2.2C2HF3O2/c1-29-15-14-27-18-7-4-11-24-20(18)26-12-5-8-19(26)22(27)9-13-25(16-22)21(28)17-6-2-3-10-23-17;2*3-2(4,5)1(6)7/h2-8,10-12H,9,13-16H2,1H3;2*(H,6,7)
• InChIKey: ISLCSSSUHTVVLO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155867446) is [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is COCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ISLCSSSUHTVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2.2C2HF3O2/c1-29-15-14-27-18-7-4-11-24-20(18)26-12-5-8-19(26)22(27)9-13-25(16-22)21(28)17-6-2-3-10-23-17;2*3-2(4,5)1(6)7/h2-8,10-12H,9,13-16H2,1H3;2*(H,6,7).

What are the key properties of [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 617.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).