(4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C29H33F3N4O2 — CID 71523180

About (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71523180) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 71523180
• Molecular Formula: C29H33F3N4O2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.26
• IUPAC Name: (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
• SMILES: CC(C)[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CN4CCN(C)CC4)cc3)n21
• InChI: InChI=1S/C29H33F3N4O2/c1-19(2)26-17-33-28(37)25-16-24(22-5-4-6-23(15-22)38-29(30,31)32)27(36(25)26)21-9-7-20(8-10-21)18-35-13-11-34(3)12-14-35/h4-10,15-16,19,26H,11-14,17-18H2,1-3H3,(H,33,37)/t26-/m1/s1
• InChIKey: FISNXACJPKLAPV-AREMUKBSSA-N
• XLogP: 5.41
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71523180) is (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

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

The canonical SMILES for (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CC(C)[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CN4CCN(C)CC4)cc3)n21.

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

The InChIKey is FISNXACJPKLAPV-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-19(2)26-17-33-28(37)25-16-24(22-5-4-6-23(15-22)38-29(30,31)32)27(36(25)26)21-9-7-20(8-10-21)18-35-13-11-34(3)12-14-35/h4-10,15-16,19,26H,11-14,17-18H2,1-3H3,(H,33,37)/t26-/m1/s1.

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

(4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 526.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-propan-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71523180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).