4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid

C25H21FN2O4S — CID 167683971

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H21FN2O4S/c26-22-13-23(28-9-1-2-10-28)19(11-21(22)18-7-8-27-14-18)15-33(31,32)24-12-17(25(29)30)5-6-20(24)16-3-4-16/h1-2,5-13,16H,3-4,14-15H2,(H,29,30)
InChIKeyZMFVBIJCGZIDER-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.63
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167683971) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167683971
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H21FN2O4S/c26-22-13-23(28-9-1-2-10-28)19(11-21(22)18-7-8-27-14-18)15-33(31,32)24-12-17(25(29)30)5-6-20(24)16-3-4-16/h1-2,5-13,16H,3-4,14-15H2,(H,29,30)
InChIKeyZMFVBIJCGZIDER-UHFFFAOYSA-N
XLogP4.63
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803052
2-Fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68806268
3-[2-[3-[2-(3,5-Difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 146907504
2-Fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoic acid
CID 150067365
4-Cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271200
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271215
4-Cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
3-[(5-Cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271396
4-Cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271399
4-Ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271608
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155271640
4-Ethyl-2-methyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271674

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid (CID 167683971) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is ZMFVBIJCGZIDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-22-13-23(28-9-1-2-10-28)19(11-21(22)18-7-8-27-14-18)15-33(31,32)24-12-17(25(29)30)5-6-20(24)16-3-4-16/h1-2,5-13,16H,3-4,14-15H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).