7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C29H32ClF3N4O3 — CID 90374662

About 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 90374662) has the molecular formula C29H32ClF3N4O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 90374662
• Molecular Formula: C29H32ClF3N4O3
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.21
• IUPAC Name: 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(NCCC2CNC(=O)c3cc(-c4cccc(Cl)c4)c(-c4ccccc4)n32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31ClN4O.C2HF3O2/c1-31-14-11-22(12-15-31)29-13-10-23-18-30-27(33)25-17-24(20-8-5-9-21(28)16-20)26(32(23)25)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,16-17,22-23,29H,10-15,18H2,1H3,(H,30,33);(H,6,7)
• InChIKey: QHZGWNRPOOLVNW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 90374662) is 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is CN1CCC(NCCC2CNC(=O)c3cc(-c4cccc(Cl)c4)c(-c4ccccc4)n32)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is QHZGWNRPOOLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O.C2HF3O2/c1-31-14-11-22(12-15-31)29-13-10-23-18-30-27(33)25-17-24(20-8-5-9-21(28)16-20)26(32(23)25)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,16-17,22-23,29H,10-15,18H2,1H3,(H,30,33);(H,6,7).

What are the key properties of 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 577.05 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chlorophenyl)-4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90374662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).