5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid

C37H37F4N11O2S2 — CID 159629834

About 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid

5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 159629834) has the molecular formula C37H37F4N11O2S2 and a molecular weight of 807.90 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
• PubChem CID: 159629834
• Molecular Formula: C37H37F4N11O2S2
• Molecular Weight: 807.90 g/mol
• Exact Mass: 807.25
• IUPAC Name: 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2n1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3CCF)nc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19FN6S.C17H17N5S.C2HF3O2/c1-12-10-13(2)25-18(20-12)22-16(23-25)5-6-17-21-14(11-24(17)8-7-19)15-4-3-9-26-15;1-11-10-12(2)22-17(18-11)20-16(21-22)8-6-13-5-7-14(19-13)15-4-3-9-23-15;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3;3-4,7,9-10H,5-6,8H2,1-2H3;(H,6,7)
• InChIKey: OHQRFMJKQXBSOT-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 153.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.90
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (CID 159629834) is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is Cc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2n1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3CCF)nc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?

The InChIKey is OHQRFMJKQXBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6S.C17H17N5S.C2HF3O2/c1-12-10-13(2)25-18(20-12)22-16(23-25)5-6-17-21-14(11-24(17)8-7-19)15-4-3-9-26-15;1-11-10-12(2)22-17(18-11)20-16(21-22)8-6-13-5-7-14(19-13)15-4-3-9-23-15;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3;3-4,7,9-10H,5-6,8H2,1-2H3;(H,6,7).

What are the key properties of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?

5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 807.90 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159629834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).