2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

C27H33N7O2S2 — CID 53358320

IUPAC2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
SMILESCCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1
InChIInChI=1S/C27H33N7O2S2/c1-3-34(22-12-16-33(19-22)20(2)21-8-5-4-6-9-21)38(35,36)30-13-11-23-26(24-18-28-14-15-29-24)31-32-27(23)25-10-7-17-37-25/h4-10,14-15,17-18,20,22,30H,3,11-13,16,19H2,1-2H3,(H,31,32)/t20-,22+/m0/s1
InChIKeyBEGIUPJPMZYKLX-RBBKRZOGSA-N
MW551.74 g/mol
LogP4.13
Rot. Bonds11

About 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine

2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (PubChem CID 53358320) has the molecular formula C27H33N7O2S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
PubChem CID53358320
Molecular FormulaC27H33N7O2S2
Molecular Weight551.74 g/mol
Exact Mass551.21
IUPAC Name2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
SMILESCCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1
InChIInChI=1S/C27H33N7O2S2/c1-3-34(22-12-16-33(19-22)20(2)21-8-5-4-6-9-21)38(35,36)30-13-11-23-26(24-18-28-14-15-29-24)31-32-27(23)25-10-7-17-37-25/h4-10,14-15,17-18,20,22,30H,3,11-13,16,19H2,1-2H3,(H,31,32)/t20-,22+/m0/s1
InChIKeyBEGIUPJPMZYKLX-RBBKRZOGSA-N
XLogP4.13
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The IUPAC name of 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine (CID 53358320) is 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine.
What is the SMILES notation for 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The canonical SMILES for 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1.
What is the InChIKey of 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
The InChIKey is BEGIUPJPMZYKLX-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H33N7O2S2/c1-3-34(22-12-16-33(19-22)20(2)21-8-5-4-6-9-21)38(35,36)30-13-11-23-26(24-18-28-14-15-29-24)31-32-27(23)25-10-7-17-37-25/h4-10,14-15,17-18,20,22,30H,3,11-13,16,19H2,1-2H3,(H,31,32)/t20-,22+/m0/s1.
What are the key properties of 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine?
2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine has a molecular weight of 551.74 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[ethyl-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine is sourced from PubChem (CID 53358320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).