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

C20H18F3N3O2S — CID 71522396

IUPAC(4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)28-15-3-1-2-12(8-15)16-9-17-19(27)25-10-14(4-6-24)26(17)18(16)13-5-7-29-11-13/h1-3,5,7-9,11,14H,4,6,10,24H2,(H,25,27)/t14-/m0/s1
InChIKeyUPTADSCUUNQNDI-AWEZNQCLSA-N
MW421.44 g/mol
LogP4.42
Rot. Bonds5

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

(4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522396) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-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-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522396
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)28-15-3-1-2-12(8-15)16-9-17-19(27)25-10-14(4-6-24)26(17)18(16)13-5-7-29-11-13/h1-3,5,7-9,11,14H,4,6,10,24H2,(H,25,27)/t14-/m0/s1
InChIKeyUPTADSCUUNQNDI-AWEZNQCLSA-N
XLogP4.42
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-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-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522396) is (4S)-4-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is UPTADSCUUNQNDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)28-15-3-1-2-12(8-15)16-9-17-19(27)25-10-14(4-6-24)26(17)18(16)13-5-7-29-11-13/h1-3,5,7-9,11,14H,4,6,10,24H2,(H,25,27)/t14-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 421.44 g/mol, XLogP of 4.42, 5 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-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).