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

C23H22F3N3O2 — CID 71522499

IUPAC(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC1=CC(=CC=C1)C2=C(C=C3N2[C@H](CNC3=O)CCN)C4=CC(=CC=C4)OC(F)(F)F
InChIInChI=1S/C23H22F3N3O2/c1-14-4-2-6-16(10-14)21-19(15-5-3-7-18(11-15)31-23(24,25)26)12-20-22(30)28-13-17(8-9-27)29(20)21/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyQRVJKXOAMVIRHV-KRWDZBQOSA-N
MW429.40 g/mol
LogP4.30
Rot. Bonds5

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

(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522499) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522499
Molecular FormulaC23H22F3N3O2
Molecular Weight429.40 g/mol
Exact Mass429.17
IUPAC Name(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC1=CC(=CC=C1)C2=C(C=C3N2[C@H](CNC3=O)CCN)C4=CC(=CC=C4)OC(F)(F)F
InChIInChI=1S/C23H22F3N3O2/c1-14-4-2-6-16(10-14)21-19(15-5-3-7-18(11-15)31-23(24,25)26)12-20-22(30)28-13-17(8-9-27)29(20)21/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyQRVJKXOAMVIRHV-KRWDZBQOSA-N
XLogP4.30
TPSA69.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity632

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
CID 71522495
(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)(morpholino)methanone
CID 11503379
(4,4-difluoropiperidin-1-yl)(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)methanone
CID 11663122
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498201
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600565
6-Methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 3138590
6-(Benzyloxy)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
CID 563298
1H-Indole-2-carboxamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071647
3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 11442160

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522499) is (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-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-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CC1=CC(=CC=C1)C2=C(C=C3N2[C@H](CNC3=O)CCN)C4=CC(=CC=C4)OC(F)(F)F.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is QRVJKXOAMVIRHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-14-4-2-6-16(10-14)21-19(15-5-3-7-18(11-15)31-23(24,25)26)12-20-22(30)28-13-17(8-9-27)29(20)21/h2-7,10-12,17H,8-9,13,27H2,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 429.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).