(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)

C25H24F6N4O5S — CID 155826966

About (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)

(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826966) has the molecular formula C25H24F6N4O5S and a molecular weight of 606.55 g/mol. Its IUPAC name is (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826966
• Molecular Formula: C25H24F6N4O5S
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.14
• IUPAC Name: (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2C[C@@H]3[C@H](C2)n2cccc2C(=O)N3Cc2cccnc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N4OS.2C2HF3O2/c1-15-6-7-17(27-15)12-23-13-19-20(14-23)25(11-16-4-2-8-22-10-16)21(26)18-5-3-9-24(18)19;2*3-2(4,5)1(6)7/h2-10,19-20H,11-14H2,1H3;2*(H,6,7)/t19-,20+;;/m0../s1
• InChIKey: JHZKQMQQWNKMCV-HUQPAIQZSA-N
• XLogP: 4.60
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155826966) is (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H]3[C@H](C2)n2cccc2C(=O)N3Cc2cccnc2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JHZKQMQQWNKMCV-HUQPAIQZSA-N. The full InChI is InChI=1S/C21H22N4OS.2C2HF3O2/c1-15-6-7-17(27-15)12-23-13-19-20(14-23)25(11-16-4-2-8-22-10-16)21(26)18-5-3-9-24(18)19;2*3-2(4,5)1(6)7/h2-10,19-20H,11-14H2,1H3;2*(H,6,7)/t19-,20+;;/m0../s1.

What are the key properties of (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 606.55 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).