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

C24H23F4N3O3 — CID 71523013

IUPAC(4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1F
InChIInChI=1S/C24H23F4N3O3/c1-2-33-21-7-6-15(11-19(21)25)22-18(14-4-3-5-17(10-14)34-24(26,27)28)12-20-23(32)30-13-16(8-9-29)31(20)22/h3-7,10-12,16H,2,8-9,13,29H2,1H3,(H,30,32)/t16-/m0/s1
InChIKeyPACWQXXFANARIG-INIZCTEOSA-N
MW477.46 g/mol
LogP4.89
Rot. Bonds7

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

(4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71523013) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-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-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71523013
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name(4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1F
InChIInChI=1S/C24H23F4N3O3/c1-2-33-21-7-6-15(11-19(21)25)22-18(14-4-3-5-17(10-14)34-24(26,27)28)12-20-23(32)30-13-16(8-9-29)31(20)22/h3-7,10-12,16H,2,8-9,13,29H2,1H3,(H,30,32)/t16-/m0/s1
InChIKeyPACWQXXFANARIG-INIZCTEOSA-N
XLogP4.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-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-ethoxy-3-fluorophenyl)-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-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71523013) is (4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-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-ethoxy-3-fluorophenyl)-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-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1F.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is PACWQXXFANARIG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F4N3O3/c1-2-33-21-7-6-15(11-19(21)25)22-18(14-4-3-5-17(10-14)34-24(26,27)28)12-20-23(32)30-13-16(8-9-29)31(20)22/h3-7,10-12,16H,2,8-9,13,29H2,1H3,(H,30,32)/t16-/m0/s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(2-aminoethyl)-6-(4-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 477.46 g/mol, XLogP of 4.89, 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-ethoxy-3-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).