(4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C25H26F3N3O3 — CID 71523014

IUPAC(4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1c(C)cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1C
InChIInChI=1S/C25H26F3N3O3/c1-14-9-17(10-15(2)23(14)33-3)22-20(16-5-4-6-19(11-16)34-25(26,27)28)12-21-24(32)30-13-18(7-8-29)31(21)22/h4-6,9-12,18H,7-8,13,29H2,1-3H3,(H,30,32)/t18-/m0/s1
InChIKeyYSUUUMYLQMWZMR-SFHVURJKSA-N
MW473.50 g/mol
LogP4.98
Rot. Bonds6

About (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71523014) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71523014
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name(4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1c(C)cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1C
InChIInChI=1S/C25H26F3N3O3/c1-14-9-17(10-15(2)23(14)33-3)22-20(16-5-4-6-19(11-16)34-25(26,27)28)12-21-24(32)30-13-18(7-8-29)31(21)22/h4-6,9-12,18H,7-8,13,29H2,1-3H3,(H,30,32)/t18-/m0/s1
InChIKeyYSUUUMYLQMWZMR-SFHVURJKSA-N
XLogP4.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71523014) is (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is COc1c(C)cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1C.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is YSUUUMYLQMWZMR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-14-9-17(10-15(2)23(14)33-3)22-20(16-5-4-6-19(11-16)34-25(26,27)28)12-21-24(32)30-13-18(7-8-29)31(21)22/h4-6,9-12,18H,7-8,13,29H2,1-3H3,(H,30,32)/t18-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(4-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 473.50 g/mol, XLogP of 4.98, 6 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-methoxy-3,5-dimethylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71523014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).