6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C25H24Cl2F4N4O4 — CID 171926988

About 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171926988) has the molecular formula C25H24Cl2F4N4O4 and a molecular weight of 591.39 g/mol. Its IUPAC name is 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171926988
• Molecular Formula: C25H24Cl2F4N4O4
• Molecular Weight: 591.39 g/mol
• Exact Mass: 590.11
• IUPAC Name: 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]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)N1CCC2(CCCNC2)C1
• InChI: InChI=1S/C23H23Cl2FN4O2.C2HF3O2/c24-17-10-19-21(31)28-11-15(30(19)20(17)25)8-14-2-3-18(26)16(9-14)22(32)29-7-5-23(13-29)4-1-6-27-12-23;3-2(4,5)1(6)7/h2-3,9-11,27H,1,4-8,12-13H2,(H,28,31);(H,6,7)
• InChIKey: CQLOERIBKRZMEG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.39
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171926988) is 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]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)N1CCC2(CCCNC2)C1.

What is the InChIKey of 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is CQLOERIBKRZMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2.C2HF3O2/c24-17-10-19-21(31)28-11-15(30(19)20(17)25)8-14-2-3-18(26)16(9-14)22(32)29-7-5-23(13-29)4-1-6-27-12-23;3-2(4,5)1(6)7/h2-3,9-11,27H,1,4-8,12-13H2,(H,28,31);(H,6,7).

What are the key properties of 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 591.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).