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

C28H32F3N5O2 — CID 71522588

IUPAC(4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN)CNC4=O)cc2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-34-11-13-35(14-12-34)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)38-28(29,30)31)16-25-27(37)33-17-22(9-10-32)36(25)26/h2-8,15-16,22H,9-14,17-18,32H2,1H3,(H,33,37)/t22-/m0/s1
InChIKeyIBJNNOBWKBCHNX-QFIPXVFZSA-N
MW527.59 g/mol
LogP4.10
Rot. Bonds7

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

(4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522588) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522588
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name(4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN)CNC4=O)cc2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-34-11-13-35(14-12-34)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)38-28(29,30)31)16-25-27(37)33-17-22(9-10-32)36(25)26/h2-8,15-16,22H,9-14,17-18,32H2,1H3,(H,33,37)/t22-/m0/s1
InChIKeyIBJNNOBWKBCHNX-QFIPXVFZSA-N
XLogP4.10
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522588) is (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN)CNC4=O)cc2)CC1.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is IBJNNOBWKBCHNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-34-11-13-35(14-12-34)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)38-28(29,30)31)16-25-27(37)33-17-22(9-10-32)36(25)26/h2-8,15-16,22H,9-14,17-18,32H2,1H3,(H,33,37)/t22-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.10, 7 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).