6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C28H20Cl2F4N6O4 — CID 171928179

About 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171928179) has the molecular formula C28H20Cl2F4N6O4 and a molecular weight of 651.40 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171928179
• Molecular Formula: C28H20Cl2F4N6O4
• Molecular Weight: 651.40 g/mol
• Exact Mass: 650.09
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCn2c(nnc2-c2ccccc2)C1
• InChI: InChI=1S/C26H19Cl2FN6O2.C2HF3O2/c27-19-12-21-25(36)30-13-17(35(21)23(19)28)10-15-6-7-20(29)18(11-15)26(37)33-8-9-34-22(14-33)31-32-24(34)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,11-13H,8-10,14H2,(H,30,36);(H,6,7)
• InChIKey: IPCPINGKCDAMNM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171928179) is 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCn2c(nnc2-c2ccccc2)C1.

What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is IPCPINGKCDAMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN6O2.C2HF3O2/c27-19-12-21-25(36)30-13-17(35(21)23(19)28)10-15-6-7-20(29)18(11-15)26(37)33-8-9-34-22(14-33)31-32-24(34)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,11-13H,8-10,14H2,(H,30,36);(H,6,7).

What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 651.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[4-fluoro-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).