2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride

C24H25ClF3N5O4S — CID 89487640

IUPAC2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN=C(N)N)CNC3=O)cc1.Cl
InChIInChI=1S/C24H24F3N5O4S.ClH/c1-37(34,35)18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)36-24(25,26)27)12-20-22(33)31-13-16(32(20)21)9-10-30-23(28)29;/h2-8,11-12,16H,9-10,13H2,1H3,(H,31,33)(H4,28,29,30);1H/t16-;/m0./s1
InChIKeyFLFOGWKDXUQNRJ-NTISSMGPSA-N
MW572.01 g/mol
LogP3.49
Rot. Bonds7

About 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride

2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride (PubChem CID 89487640) has the molecular formula C24H25ClF3N5O4S and a molecular weight of 572.01 g/mol. Its IUPAC name is 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride
PubChem CID89487640
Molecular FormulaC24H25ClF3N5O4S
Molecular Weight572.01 g/mol
Exact Mass571.13
IUPAC Name2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN=C(N)N)CNC3=O)cc1.Cl
InChIInChI=1S/C24H24F3N5O4S.ClH/c1-37(34,35)18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)36-24(25,26)27)12-20-22(33)31-13-16(32(20)21)9-10-30-23(28)29;/h2-8,11-12,16H,9-10,13H2,1H3,(H,31,33)(H4,28,29,30);1H/t16-;/m0./s1
InChIKeyFLFOGWKDXUQNRJ-NTISSMGPSA-N
XLogP3.49
TPSA141.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.01
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride?
The IUPAC name of 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride (CID 89487640) is 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride is CS(=O)(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN=C(N)N)CNC3=O)cc1.Cl.
What is the InChIKey of 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride?
The InChIKey is FLFOGWKDXUQNRJ-NTISSMGPSA-N. The full InChI is InChI=1S/C24H24F3N5O4S.ClH/c1-37(34,35)18-7-5-14(6-8-18)21-19(15-3-2-4-17(11-15)36-24(25,26)27)12-20-22(33)31-13-16(32(20)21)9-10-30-23(28)29;/h2-8,11-12,16H,9-10,13H2,1H3,(H,31,33)(H4,28,29,30);1H/t16-;/m0./s1.
What are the key properties of 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride?
2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride has a molecular weight of 572.01 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-6-(4-methylsulfonylphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]guanidine;hydrochloride is sourced from PubChem (CID 89487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).