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

C26H22F3N3O2 — CID 71522844

IUPAC(4S)-4-(2-aminoethyl)-6-naphthalen-2-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(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19/h1-9,12-14,20H,10-11,15,30H2,(H,31,33)/t20-/m0/s1
InChIKeyLTUJVSFHKWFNCG-FQEVSTJZSA-N
MW465.48 g/mol
LogP5.51
Rot. Bonds5

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

(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522844) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-naphthalen-2-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-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522844
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name(4S)-4-(2-aminoethyl)-6-naphthalen-2-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(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19/h1-9,12-14,20H,10-11,15,30H2,(H,31,33)/t20-/m0/s1
InChIKeyLTUJVSFHKWFNCG-FQEVSTJZSA-N
XLogP5.51
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.51
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-naphthalen-2-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-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522844) is (4S)-4-(2-aminoethyl)-6-naphthalen-2-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-naphthalen-2-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-naphthalen-2-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(-c3ccc4ccccc4c3)n21.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is LTUJVSFHKWFNCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19/h1-9,12-14,20H,10-11,15,30H2,(H,31,33)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 465.48 g/mol, XLogP of 5.51, 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-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).