8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)

C27H24F9N5O9S — CID 155861175

About 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)

8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155861175) has the molecular formula C27H24F9N5O9S and a molecular weight of 765.56 g/mol. Its IUPAC name is 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861175
• Molecular Formula: C27H24F9N5O9S
• Molecular Weight: 765.56 g/mol
• Exact Mass: 765.12
• IUPAC Name: 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2cccnc2OC2CN(Cc3cccnc3)CC2N1Cc1ccccn1
• InChI: InChI=1S/C21H21N5O3S.3C2HF3O2/c27-30(28)20-7-4-10-24-21(20)29-19-15-25(12-16-5-3-8-22-11-16)14-18(19)26(30)13-17-6-1-2-9-23-17;3*3-2(4,5)1(6)7/h1-11,18-19H,12-15H2;3*(H,6,7)
• InChIKey: MKGPMMGZPKUFRH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 200.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) (CID 155861175) is 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2cccnc2OC2CN(Cc3cccnc3)CC2N1Cc1ccccn1.

What is the InChIKey of 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MKGPMMGZPKUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.3C2HF3O2/c27-30(28)20-7-4-10-24-21(20)29-19-15-25(12-16-5-3-8-22-11-16)14-18(19)26(30)13-17-6-1-2-9-23-17;3*3-2(4,5)1(6)7/h1-11,18-19H,12-15H2;3*(H,6,7).

What are the key properties of 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid)?

8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 765.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).