2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

C25H29N7O2S2 — CID 56666644

IUPAC2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1
InChIInChI=1S/C25H29N7O2S2/c1-31(20-10-14-32(18-20)17-19-6-3-2-4-7-19)36(33,34)28-11-9-21-24(22-16-26-12-13-27-22)29-30-25(21)23-8-5-15-35-23/h2-8,12-13,15-16,20,28H,9-11,14,17-18H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyPMFSNRJSMDYKPZ-HXUWFJFHSA-N
MW523.69 g/mol
LogP3.18
Rot. Bonds10

About 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (PubChem CID 56666644) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
PubChem CID56666644
Molecular FormulaC25H29N7O2S2
Molecular Weight523.69 g/mol
Exact Mass523.18
IUPAC Name2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1
InChIInChI=1S/C25H29N7O2S2/c1-31(20-10-14-32(18-20)17-19-6-3-2-4-7-19)36(33,34)28-11-9-21-24(22-16-26-12-13-27-22)29-30-25(21)23-8-5-15-35-23/h2-8,12-13,15-16,20,28H,9-11,14,17-18H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyPMFSNRJSMDYKPZ-HXUWFJFHSA-N
XLogP3.18
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The IUPAC name of 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (CID 56666644) is 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1.
What is the InChIKey of 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The InChIKey is PMFSNRJSMDYKPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-31(20-10-14-32(18-20)17-19-6-3-2-4-7-19)36(33,34)28-11-9-21-24(22-16-26-12-13-27-22)29-30-25(21)23-8-5-15-35-23/h2-8,12-13,15-16,20,28H,9-11,14,17-18H2,1H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine has a molecular weight of 523.69 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is sourced from PubChem (CID 56666644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).