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

C22H20F3N3O3 — CID 90374395

IUPAC(4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-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(O)cc3)n21
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-17-3-1-2-14(10-17)18-11-19-21(30)27-12-15(8-9-26)28(19)20(18)13-4-6-16(29)7-5-13/h1-7,10-11,15,29H,8-9,12,26H2,(H,27,30)/t15-/m0/s1
InChIKeyZPLLNNATQWKVGY-HNNXBMFYSA-N
MW431.41 g/mol
LogP4.06
Rot. Bonds5

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

(4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90374395) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-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-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90374395
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-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(O)cc3)n21
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-17-3-1-2-14(10-17)18-11-19-21(30)27-12-15(8-9-26)28(19)20(18)13-4-6-16(29)7-5-13/h1-7,10-11,15,29H,8-9,12,26H2,(H,27,30)/t15-/m0/s1
InChIKeyZPLLNNATQWKVGY-HNNXBMFYSA-N
XLogP4.06
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-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-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 90374395) is (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)cc3)n21.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is ZPLLNNATQWKVGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)31-17-3-1-2-14(10-17)18-11-19-21(30)27-12-15(8-9-26)28(19)20(18)13-4-6-16(29)7-5-13/h1-7,10-11,15,29H,8-9,12,26H2,(H,27,30)/t15-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 431.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90374395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).