3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid

C92H70F3N7O17S6 — CID 167613314

IUPAC3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20FNO5S2.2C23H17FN2O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-4,7-11,15H,5-6,13H2,(H,27,28);1-3,6-11,14H,4-5,13H2,(H,27,28);1,4-8,10,12,14H,2-3,11H2,(H,24,25)
InChIKeyLJGRVOMMZFKYKU-UHFFFAOYSA-N
MW1795.00 g/mol
LogP18.92
Rot. Bonds25

About 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid

3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167613314) has the molecular formula C92H70F3N7O17S6 and a molecular weight of 1795.00 g/mol. Its IUPAC name is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167613314
Molecular FormulaC92H70F3N7O17S6
Molecular Weight1795.00 g/mol
Exact Mass1793.31
IUPAC Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20FNO5S2.2C23H17FN2O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-4,7-11,15H,5-6,13H2,(H,27,28);1-3,6-11,14H,4-5,13H2,(H,27,28);1,4-8,10,12,14H,2-3,11H2,(H,24,25)
InChIKeyLJGRVOMMZFKYKU-UHFFFAOYSA-N
XLogP18.92
TPSA421.83 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.00
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid (CID 167613314) is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid is Cc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is LJGRVOMMZFKYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S2.2C23H17FN2O4S.C21H16N2O4S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-4,7-11,15H,5-6,13H2,(H,27,28);1-3,6-11,14H,4-5,13H2,(H,27,28);1,4-8,10,12,14H,2-3,11H2,(H,24,25).
What are the key properties of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1795.00 g/mol, XLogP of 18.92, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).