2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

C25H23N3O4S — CID 57107495

IUPAC2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCS(=O)(=O)C(Cc1ccc(-c2cnccn2)cc1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C25H23N3O4S/c1-33(31,32)25(23-6-3-11-28-23,21-5-2-4-19(14-21)15-24(29)30)16-18-7-9-20(10-8-18)22-17-26-12-13-27-22/h2-14,17,28H,15-16H2,1H3,(H,29,30)
InChIKeyGFFWXIGUAPNZBR-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.63
Rot. Bonds8

About 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 57107495) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID57107495
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCS(=O)(=O)C(Cc1ccc(-c2cnccn2)cc1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1
InChIInChI=1S/C25H23N3O4S/c1-33(31,32)25(23-6-3-11-28-23,21-5-2-4-19(14-21)15-24(29)30)16-18-7-9-20(10-8-18)22-17-26-12-13-27-22/h2-14,17,28H,15-16H2,1H3,(H,29,30)
InChIKeyGFFWXIGUAPNZBR-UHFFFAOYSA-N
XLogP3.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 57107495) is 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CS(=O)(=O)C(Cc1ccc(-c2cnccn2)cc1)(c1cccc(CC(=O)O)c1)c1ccc[nH]1.
What is the InChIKey of 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is GFFWXIGUAPNZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-33(31,32)25(23-6-3-11-28-23,21-5-2-4-19(14-21)15-24(29)30)16-18-7-9-20(10-8-18)22-17-26-12-13-27-22/h2-14,17,28H,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-methylsulfonyl-2-(4-pyrazin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 57107495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).