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

C22H21F3N4O4S — CID 71522926

IUPAC4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
SMILESNCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(S(N)(=O)=O)cc3)n21
InChIInChI=1S/C22H21F3N4O4S/c23-22(24,25)33-16-3-1-2-14(10-16)18-11-19-21(30)28-12-15(8-9-26)29(19)20(18)13-4-6-17(7-5-13)34(27,31)32/h1-7,10-11,15H,8-9,12,26H2,(H,28,30)(H2,27,31,32)/t15-/m0/s1
InChIKeyGXZGFGZOTUWEPA-HNNXBMFYSA-N
MW494.50 g/mol
LogP3.00
Rot. Bonds6

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

4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide (PubChem CID 71522926) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
PubChem CID71522926
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
SMILESNCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(S(N)(=O)=O)cc3)n21
InChIInChI=1S/C22H21F3N4O4S/c23-22(24,25)33-16-3-1-2-14(10-16)18-11-19-21(30)28-12-15(8-9-26)29(19)20(18)13-4-6-17(7-5-13)34(27,31)32/h1-7,10-11,15H,8-9,12,26H2,(H,28,30)(H2,27,31,32)/t15-/m0/s1
InChIKeyGXZGFGZOTUWEPA-HNNXBMFYSA-N
XLogP3.00
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide 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 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide (CID 71522926) is 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide is NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(S(N)(=O)=O)cc3)n21.
What is the InChIKey of 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide?
The InChIKey is GXZGFGZOTUWEPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c23-22(24,25)33-16-3-1-2-14(10-16)18-11-19-21(30)28-12-15(8-9-26)29(19)20(18)13-4-6-17(7-5-13)34(27,31)32/h1-7,10-11,15H,8-9,12,26H2,(H,28,30)(H2,27,31,32)/t15-/m0/s1.
What are the key properties of 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide?
4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide has a molecular weight of 494.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 71522926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).