1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C₄₃H₄₄F₃N₁₁O₂ — CID 67343914

About 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 67343914) has the molecular formula C₄₃H₄₄F₃N₁₁O₂ and a molecular weight of 803.89 g/mol. Its IUPAC name is 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• PubChem CID: 67343914
• Molecular Formula: C₄₃H₄₄F₃N₁₁O₂
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.36
• IUPAC Name: 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCn5c(nnc5C(F)(F)F)C4)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(N3Cc4ccccc4C3)nc12
• InChI: InChI=1S/C24H24F3N7O.C19H20N4O/c1-23(2,3)20(35)16-10-28-21-19(16)30-17(11-29-21)15-6-4-5-14(9-15)12-33-7-8-34-18(13-33)31-32-22(34)24(25,26)27;1-19(2,3)17(24)14-8-20-18-16(14)22-15(9-21-18)23-10-12-6-4-5-7-13(12)11-23/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,28,29);4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: JIJCAEILKDPFOO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 67343914) is 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCn5c(nnc5C(F)(F)F)C4)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(N3Cc4ccccc4C3)nc12.

What is the InChIKey of 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The InChIKey is JIJCAEILKDPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O.C19H20N4O/c1-23(2,3)20(35)16-10-28-21-19(16)30-17(11-29-21)15-6-4-5-14(9-15)12-33-7-8-34-18(13-33)31-32-22(34)24(25,26)27;1-19(2,3)17(24)14-8-20-18-16(14)22-15(9-21-18)23-10-12-6-4-5-7-13(12)11-23/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,28,29);4-9H,10-11H2,1-3H3,(H,20,21).

What are the key properties of 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 803.89 g/mol, XLogP of 8.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-dihydroisoindol-2-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 67343914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67343914 — identifiers, structure, computed properties (public domain)

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