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

C98H79F4N11O16S5 — CID 167654457

IUPAC3-[[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
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H22FN3O4S.C26H21FN2O4S.C25H21FN4O4S.C21H15FN2O4S2/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);1-3,6-13,16H,4-5,14-15H2,(H,30,31);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);3-9,12H,1-2,11H2,(H,25,26)
InChIKeyRAZLBTVUNIRUPT-UHFFFAOYSA-N
MW1903.10 g/mol
LogP18.35
Rot. Bonds27

About 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

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 (PubChem CID 167654457) has the molecular formula C98H79F4N11O16S5 and a molecular weight of 1903.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID167654457
Molecular FormulaC98H79F4N11O16S5
Molecular Weight1903.10 g/mol
Exact Mass1901.42
IUPAC Name3-[[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
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H22FN3O4S.C26H21FN2O4S.C25H21FN4O4S.C21H15FN2O4S2/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);1-3,6-13,16H,4-5,14-15H2,(H,30,31);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);3-9,12H,1-2,11H2,(H,25,26)
InChIKeyRAZLBTVUNIRUPT-UHFFFAOYSA-N
XLogP18.35
TPSA422.00 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.10
LogP ≤ 518.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 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 with MolForge

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Related Compounds

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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of 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?
The InChIKey is RAZLBTVUNIRUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S.C26H21FN2O4S.C25H21FN4O4S.C21H15FN2O4S2/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);1-3,6-13,16H,4-5,14-15H2,(H,30,31);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);3-9,12H,1-2,11H2,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 1903.10 g/mol, XLogP of 18.35, 27 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167654457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).