(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C26H28F3N3O3 — CID 71522764

About (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522764) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 71522764
• Molecular Formula: C26H28F3N3O3
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.21
• IUPAC Name: (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• SMILES: CC(C)COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1
• InChI: InChI=1S/C26H28F3N3O3/c1-16(2)15-34-20-8-6-17(7-9-20)24-22(18-4-3-5-21(12-18)35-26(27,28)29)13-23-25(33)31-14-19(10-11-30)32(23)24/h3-9,12-13,16,19H,10-11,14-15,30H2,1-2H3,(H,31,33)/t19-/m0/s1
• InChIKey: OEFSQFVSZQLGDG-IBGZPJMESA-N
• XLogP: 5.39
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522764) is (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CC(C)COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1.

What is the InChIKey of (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is OEFSQFVSZQLGDG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-16(2)15-34-20-8-6-17(7-9-20)24-22(18-4-3-5-21(12-18)35-26(27,28)29)13-23-25(33)31-14-19(10-11-30)32(23)24/h3-9,12-13,16,19H,10-11,14-15,30H2,1-2H3,(H,31,33)/t19-/m0/s1.

What are the key properties of (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?

(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 487.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).