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

C22H19F4N3O2 — CID 71522500

IUPAC(4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-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(-c3ccc(F)cc3)n21
InChIInChI=1S/C22H19F4N3O2/c23-15-6-4-13(5-7-15)20-18(14-2-1-3-17(10-14)31-22(24,25)26)11-19-21(30)28-12-16(8-9-27)29(19)20/h1-7,10-11,16H,8-9,12,27H2,(H,28,30)/t16-/m0/s1
InChIKeyJCYRBMWQKSQMPU-INIZCTEOSA-N
MW433.41 g/mol
LogP4.49
Rot. Bonds5

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

(4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522500) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-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-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522500
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name(4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-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(-c3ccc(F)cc3)n21
InChIInChI=1S/C22H19F4N3O2/c23-15-6-4-13(5-7-15)20-18(14-2-1-3-17(10-14)31-22(24,25)26)11-19-21(30)28-12-16(8-9-27)29(19)20/h1-7,10-11,16H,8-9,12,27H2,(H,28,30)/t16-/m0/s1
InChIKeyJCYRBMWQKSQMPU-INIZCTEOSA-N
XLogP4.49
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-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-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522500) is (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c3ccc(F)cc3)n21.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JCYRBMWQKSQMPU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c23-15-6-4-13(5-7-15)20-18(14-2-1-3-17(10-14)31-22(24,25)26)11-19-21(30)28-12-16(8-9-27)29(19)20/h1-7,10-11,16H,8-9,12,27H2,(H,28,30)/t16-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 433.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).