3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid

C96H83F2N11O16S4 — CID 167683969

IUPAC3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cn1ncnc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CCC=N2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H21FN2O4S.C25H23N3O4S.C24H22N4O4S.C22H17FN2O4S/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;1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17;1-27-23(25-15-26-27)17-7-9-21(28-10-2-3-11-28)19(12-17)14-33(31,32)22-13-18(24(29)30)6-8-20(22)16-4-5-16;23-19-10-18(20-2-1-7-25-20)16(8-15(19)11-24)12-30(28,29)21-9-14(22(26)27)5-6-17(21)13-3-4-13/h1-2,5-13,16H,3-4,14-15H2,(H,29,30);2-3,6-15,17H,4-5,16H2,1H3,(H,29,30);2-3,6-13,15-16H,4-5,14H2,1H3,(H,29,30);2,5-10,13H,1,3-4,12H2,(H,26,27)
InChIKeyVYGXYMHISXOLJH-UHFFFAOYSA-N
MW1813.04 g/mol
LogP16.95
Rot. Bonds27

About 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid

3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167683969) has the molecular formula C96H83F2N11O16S4 and a molecular weight of 1813.04 g/mol. Its IUPAC name is 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167683969
Molecular FormulaC96H83F2N11O16S4
Molecular Weight1813.04 g/mol
Exact Mass1811.49
IUPAC Name3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cn1ncnc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CCC=N2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H21FN2O4S.C25H23N3O4S.C24H22N4O4S.C22H17FN2O4S/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;1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17;1-27-23(25-15-26-27)17-7-9-21(28-10-2-3-11-28)19(12-17)14-33(31,32)22-13-18(24(29)30)6-8-20(22)16-4-5-16;23-19-10-18(20-2-1-7-25-20)16(8-15(19)11-24)12-30(28,29)21-9-14(22(26)27)5-6-17(21)13-3-4-13/h1-2,5-13,16H,3-4,14-15H2,(H,29,30);2-3,6-15,17H,4-5,16H2,1H3,(H,29,30);2-3,6-13,15-16H,4-5,14H2,1H3,(H,29,30);2,5-10,13H,1,3-4,12H2,(H,26,27)
InChIKeyVYGXYMHISXOLJH-UHFFFAOYSA-N
XLogP16.95
TPSA397.59 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001813.04
LogP ≤ 516.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Analyze 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

3-[[4-Chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568647
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939
3-[[4-Chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167637053
3-[[4-Chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167653189
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
CID 167654457
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167672984

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (CID 167683969) is 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is Cn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cn1ncnc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CCC=N2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is VYGXYMHISXOLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S.C25H23N3O4S.C24H22N4O4S.C22H17FN2O4S/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;1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17;1-27-23(25-15-26-27)17-7-9-21(28-10-2-3-11-28)19(12-17)14-33(31,32)22-13-18(24(29)30)6-8-20(22)16-4-5-16;23-19-10-18(20-2-1-7-25-20)16(8-15(19)11-24)12-30(28,29)21-9-14(22(26)27)5-6-17(21)13-3-4-13/h1-2,5-13,16H,3-4,14-15H2,(H,29,30);2-3,6-15,17H,4-5,16H2,1H3,(H,29,30);2-3,6-13,15-16H,4-5,14H2,1H3,(H,29,30);2,5-10,13H,1,3-4,12H2,(H,26,27).
What are the key properties of 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 1813.04 g/mol, XLogP of 16.95, 27 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167683969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).