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

C25H27F3N4O2 — CID 71522589

IUPAC(4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1
InChIInChI=1S/C25H27F3N4O2/c1-31(2)15-16-6-8-17(9-7-16)23-21(18-4-3-5-20(12-18)34-25(26,27)28)13-22-24(33)30-14-19(10-11-29)32(22)23/h3-9,12-13,19H,10-11,14-15,29H2,1-2H3,(H,30,33)/t19-/m0/s1
InChIKeyPOOGYHHHUWNODC-IBGZPJMESA-N
MW472.51 g/mol
LogP4.42
Rot. Bonds7

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

(4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522589) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522589
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name(4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1
InChIInChI=1S/C25H27F3N4O2/c1-31(2)15-16-6-8-17(9-7-16)23-21(18-4-3-5-20(12-18)34-25(26,27)28)13-22-24(33)30-14-19(10-11-29)32(22)23/h3-9,12-13,19H,10-11,14-15,29H2,1-2H3,(H,30,33)/t19-/m0/s1
InChIKeyPOOGYHHHUWNODC-IBGZPJMESA-N
XLogP4.42
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522589) is (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is POOGYHHHUWNODC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-31(2)15-16-6-8-17(9-7-16)23-21(18-4-3-5-20(12-18)34-25(26,27)28)13-22-24(33)30-14-19(10-11-29)32(22)23/h3-9,12-13,19H,10-11,14-15,29H2,1-2H3,(H,30,33)/t19-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 472.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-[4-[(dimethylamino)methyl]phenyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).