2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

C26H22F3N3O — CID 89488572

IUPAC2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
SMILESNCC[C@H]1CN=Cc2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O/c27-26(28,29)33-23-7-3-6-19(13-23)24-14-22-16-31-15-21(10-11-30)32(22)25(24)20-9-8-17-4-1-2-5-18(17)12-20/h1-9,12-14,16,21H,10-11,15,30H2/t21-/m0/s1
InChIKeyATZQUNKKIRPDKO-NRFANRHFSA-N
MW449.48 g/mol
LogP6.20
Rot. Bonds5

About 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (PubChem CID 89488572) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
PubChem CID89488572
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
SMILESNCC[C@H]1CN=Cc2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O/c27-26(28,29)33-23-7-3-6-19(13-23)24-14-22-16-31-15-21(10-11-30)32(22)25(24)20-9-8-17-4-1-2-5-18(17)12-20/h1-9,12-14,16,21H,10-11,15,30H2/t21-/m0/s1
InChIKeyATZQUNKKIRPDKO-NRFANRHFSA-N
XLogP6.20
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
CID 89488374
2-[(4S)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
CID 89488550
(4S)-4-(2-aminoethyl)-6-(3-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
(4S)-4-(2-aminoethyl)-6-(4-methylsulfanylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522928
(4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373944
(4S)-4-(2-aminoethyl)-6-[4-(2-methylpropoxy)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522764
4-(2-aminoethyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 78097151
4-(2-aminoethyl)-6-cyclopropyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523478
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523179
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373947
2-[2-chloro-3-[3-(trifluoromethoxy)phenyl]phenyl]ethanamine
CID 119009643
2-methyl-3-prop-2-ynyl-5-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 107105125

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The IUPAC name of 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (CID 89488572) is 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.
What is the SMILES notation for 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The canonical SMILES for 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine is NCC[C@H]1CN=Cc2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21.
What is the InChIKey of 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The InChIKey is ATZQUNKKIRPDKO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N3O/c27-26(28,29)33-23-7-3-6-19(13-23)24-14-22-16-31-15-21(10-11-30)32(22)25(24)20-9-8-17-4-1-2-5-18(17)12-20/h1-9,12-14,16,21H,10-11,15,30H2/t21-/m0/s1.
What are the key properties of 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine has a molecular weight of 449.48 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine is sourced from PubChem (CID 89488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).