2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

C24H21F3N4O — CID 89488374

IUPAC2-[(4S)-6-(1H-indol-5-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(-c3ccc4[nH]ccc4c3)n21
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)32-20-3-1-2-15(11-20)21-12-19-14-29-13-18(6-8-28)31(19)23(21)17-4-5-22-16(10-17)7-9-30-22/h1-5,7,9-12,14,18,30H,6,8,13,28H2/t18-/m0/s1
InChIKeySNZGGDBCJFQJQD-SFHVURJKSA-N
MW438.45 g/mol
LogP5.52
Rot. Bonds5

About 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine

2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (PubChem CID 89488374) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
PubChem CID89488374
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name2-[(4S)-6-(1H-indol-5-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(-c3ccc4[nH]ccc4c3)n21
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)32-20-3-1-2-15(11-20)21-12-19-14-29-13-18(6-8-28)31(19)23(21)17-4-5-22-16(10-17)7-9-30-22/h1-5,7,9-12,14,18,30H,6,8,13,28H2/t18-/m0/s1
InChIKeySNZGGDBCJFQJQD-SFHVURJKSA-N
XLogP5.52
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine
CID 89488572
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-cyclopropyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523478
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
7-[3-(trifluoromethoxy)phenyl]-1H-indole
CID 59107903
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523179
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478025
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373947

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The IUPAC name of 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine (CID 89488374) is 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine.
What is the SMILES notation for 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The canonical SMILES for 2-[(4S)-6-(1H-indol-5-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(-c3ccc4[nH]ccc4c3)n21.
What is the InChIKey of 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
The InChIKey is SNZGGDBCJFQJQD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21F3N4O/c25-24(26,27)32-20-3-1-2-15(11-20)21-12-19-14-29-13-18(6-8-28)31(19)23(21)17-4-5-22-16(10-17)7-9-30-22/h1-5,7,9-12,14,18,30H,6,8,13,28H2/t18-/m0/s1.
What are the key properties of 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine?
2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine has a molecular weight of 438.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(1H-indol-5-yl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]ethanamine is sourced from PubChem (CID 89488374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).