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

C21H20F3N3O2S — CID 71522668

IUPAC(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)29-16-5-1-3-13(9-16)17-10-18-20(28)26-11-15(4-2-7-25)27(18)19(17)14-6-8-30-12-14/h1,3,5-6,8-10,12,15H,2,4,7,11,25H2,(H,26,28)/t15-/m0/s1
InChIKeyKEJAEPZICPHNOE-HNNXBMFYSA-N
MW435.47 g/mol
LogP4.81
Rot. Bonds6

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

(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522668) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522668
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)29-16-5-1-3-13(9-16)17-10-18-20(28)26-11-15(4-2-7-25)27(18)19(17)14-6-8-30-12-14/h1,3,5-6,8-10,12,15H,2,4,7,11,25H2,(H,26,28)/t15-/m0/s1
InChIKeyKEJAEPZICPHNOE-HNNXBMFYSA-N
XLogP4.81
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522668) is (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21.
What is the InChIKey of (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is KEJAEPZICPHNOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)29-16-5-1-3-13(9-16)17-10-18-20(28)26-11-15(4-2-7-25)27(18)19(17)14-6-8-30-12-14/h1,3,5-6,8-10,12,15H,2,4,7,11,25H2,(H,26,28)/t15-/m0/s1.
What are the key properties of (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 435.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).