2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

C20H18F3N3OS — CID 89488550

About 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (PubChem CID 89488550) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
• PubChem CID: 89488550
• Molecular Formula: C20H18F3N3OS
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.11
• IUPAC Name: 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
• SMILES: NCC[C@H]1CN=Cc2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21
• InChI: InChI=1S/C20H18F3N3OS/c21-20(22,23)27-17-3-1-2-13(8-17)18-9-16-11-25-10-15(4-6-24)26(16)19(18)14-5-7-28-12-14/h1-3,5,7-9,11-12,15H,4,6,10,24H2/t15-/m0/s1
• InChIKey: JIDOLJFCCHDWSH-HNNXBMFYSA-N
• XLogP: 5.10
• TPSA: 52.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?

The IUPAC name of 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (CID 89488550) is 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.

What is the SMILES notation for 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?

The canonical SMILES for 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine is NCC[C@H]1CN=Cc2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21.

What is the InChIKey of 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?

The InChIKey is JIDOLJFCCHDWSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)27-17-3-1-2-13(8-17)18-9-16-11-25-10-15(4-6-24)26(16)19(18)14-5-7-28-12-14/h1-3,5,7-9,11-12,15H,4,6,10,24H2/t15-/m0/s1.

What are the key properties of 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?

2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine has a molecular weight of 405.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine is sourced from PubChem (CID 89488550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).