3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione

C22H24FN3O5S — CID 157126285

IUPAC3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESC[C@@H](CS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H24FN3O5S/c1-13(15-6-7-17(23)18(9-15)31-11-14-4-5-14)12-32(29,30)8-2-3-16-10-24-19-20(25-16)22(28)26-21(19)27/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyAINRKVFXBSPKKI-ZDUSSCGKSA-N
MW461.52 g/mol
LogP2.44
Rot. Bonds10

About 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione

3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione (PubChem CID 157126285) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

Compound Name3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
PubChem CID157126285
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
SMILESC[C@@H](CS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H24FN3O5S/c1-13(15-6-7-17(23)18(9-15)31-11-14-4-5-14)12-32(29,30)8-2-3-16-10-24-19-20(25-16)22(28)26-21(19)27/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyAINRKVFXBSPKKI-ZDUSSCGKSA-N
XLogP2.44
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
CID 146228249
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
CID 161000824
7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
CID 157393300
1-[5-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]-1,3-oxazol-2-yl]imidazolidine-2,4-dione
CID 158649127
[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]methanamine
CID 158673497
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
CID 159156461
5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
CID 159496956
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
1-[[5-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]-1,3-oxazol-2-yl]methyl]imidazolidine-2,4-dione
CID 158017779
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
1-[2-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]tetrazol-5-yl]imidazolidine-2,4-dione
CID 148909267

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The IUPAC name of 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione (CID 157126285) is 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione.
What is the SMILES notation for 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The canonical SMILES for 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione is C[C@@H](CS(=O)(=O)CCCc1cnc2c(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
The InChIKey is AINRKVFXBSPKKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-13(15-6-7-17(23)18(9-15)31-11-14-4-5-14)12-32(29,30)8-2-3-16-10-24-19-20(25-16)22(28)26-21(19)27/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione?
3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione has a molecular weight of 461.52 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 157126285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).