4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid

C29H24FN3O5S — CID 172616343

IUPAC4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H24FN3O5S/c30-26-12-6-20(7-13-26)3-10-24-16-25(28(34)31-15-1-2-22-17-32-33-18-22)11-14-27(24)39(37,38)19-21-4-8-23(9-5-21)29(35)36/h4-9,11-14,16-18H,1-2,15,19H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyCZDZOPXPLMSJCE-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.98
Rot. Bonds9

About 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid

4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid (PubChem CID 172616343) has the molecular formula C29H24FN3O5S and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
PubChem CID172616343
Molecular FormulaC29H24FN3O5S
Molecular Weight545.59 g/mol
Exact Mass545.14
IUPAC Name4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H24FN3O5S/c30-26-12-6-20(7-13-26)3-10-24-16-25(28(34)31-15-1-2-22-17-32-33-18-22)11-14-27(24)39(37,38)19-21-4-8-23(9-5-21)29(35)36/h4-9,11-14,16-18H,1-2,15,19H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyCZDZOPXPLMSJCE-UHFFFAOYSA-N
XLogP3.98
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
CID 172616264
3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616161
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616514
1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
CID 172616493
3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 172616513
3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203134
3-[2-(4-fluorophenyl)ethynyl]-4-[(2-oxo-1H-pyridin-4-yl)methylsulfanyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616130
3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 172616446
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616374
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid (CID 172616343) is 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid?
The InChIKey is CZDZOPXPLMSJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5S/c30-26-12-6-20(7-13-26)3-10-24-16-25(28(34)31-15-1-2-22-17-32-33-18-22)11-14-27(24)39(37,38)19-21-4-8-23(9-5-21)29(35)36/h4-9,11-14,16-18H,1-2,15,19H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid?
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid has a molecular weight of 545.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 172616343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).