4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C96H78F3N7O16S8 — CID 167584455

IUPAC4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccs2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3cn[nH]c3)ccc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1
InChIInChI=1S/C26H22N2O4S2.C25H21N3O4S.C24H19NO4S3.C21H16F3NO4S2/c1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;29-25(30)18-7-9-22(16-4-5-16)24(12-18)33(31,32)15-19-11-17(20-13-27-28-14-20)6-8-21(19)23-3-1-2-10-26-23;26-24(27)17-6-8-20(15-3-4-15)23(13-17)32(28,29)14-18-12-16(21-9-10-25-31-21)5-7-19(18)22-2-1-11-30-22;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-3,6-14,16H,4-5,15H2,(H,27,28)(H,29,30);1-2,5-13,15H,3-4,14H2,(H,26,27);3-10,12H,1-2,11H2,(H,26,27)
InChIKeyHPHUSDOXLXMZTM-UHFFFAOYSA-N
MW1899.24 g/mol
LogP21.88
Rot. Bonds27

About 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167584455) has the molecular formula C96H78F3N7O16S8 and a molecular weight of 1899.24 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167584455
Molecular FormulaC96H78F3N7O16S8
Molecular Weight1899.24 g/mol
Exact Mass1897.32
IUPAC Name4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccs2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3cn[nH]c3)ccc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1
InChIInChI=1S/C26H22N2O4S2.C25H21N3O4S.C24H19NO4S3.C21H16F3NO4S2/c1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;29-25(30)18-7-9-22(16-4-5-16)24(12-18)33(31,32)15-19-11-17(20-13-27-28-14-20)6-8-21(19)23-3-1-2-10-26-23;26-24(27)17-6-8-20(15-3-4-15)23(13-17)32(28,29)14-18-12-16(21-9-10-25-31-21)5-7-19(18)22-2-1-11-30-22;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-3,6-14,16H,4-5,15H2,(H,27,28)(H,29,30);1-2,5-13,15H,3-4,14H2,(H,26,27);3-10,12H,1-2,11H2,(H,26,27)
InChIKeyHPHUSDOXLXMZTM-UHFFFAOYSA-N
XLogP21.88
TPSA378.89 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.24
LogP ≤ 521.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167584455) is 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is Cc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccs2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3cn[nH]c3)ccc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is HPHUSDOXLXMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2.C25H21N3O4S.C24H19NO4S3.C21H16F3NO4S2/c1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;29-25(30)18-7-9-22(16-4-5-16)24(12-18)33(31,32)15-19-11-17(20-13-27-28-14-20)6-8-21(19)23-3-1-2-10-26-23;26-24(27)17-6-8-20(15-3-4-15)23(13-17)32(28,29)14-18-12-16(21-9-10-25-31-21)5-7-19(18)22-2-1-11-30-22;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-3,6-14,16H,4-5,15H2,(H,27,28)(H,29,30);1-2,5-13,15H,3-4,14H2,(H,26,27);3-10,12H,1-2,11H2,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1899.24 g/mol, XLogP of 21.88, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167584455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).