3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide

C27H23FN4O3S — CID 172616239

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccncc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O3S/c28-25-8-4-20(5-9-25)3-6-23-16-24(27(33)30-13-1-2-22-17-31-32-18-22)7-10-26(23)36(34,35)19-21-11-14-29-15-12-21/h4-5,7-12,14-18H,1-2,13,19H2,(H,30,33)(H,31,32)
InChIKeyXXCPQEHKYLHIKB-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.68
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide (PubChem CID 172616239) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
PubChem CID172616239
Molecular FormulaC27H23FN4O3S
Molecular Weight502.57 g/mol
Exact Mass502.15
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccncc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN4O3S/c28-25-8-4-20(5-9-25)3-6-23-16-24(27(33)30-13-1-2-22-17-31-32-18-22)7-10-26(23)36(34,35)19-21-11-14-29-15-12-21/h4-5,7-12,14-18H,1-2,13,19H2,(H,30,33)(H,31,32)
InChIKeyXXCPQEHKYLHIKB-UHFFFAOYSA-N
XLogP3.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
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

4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
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-[(2-oxo-1H-pyridin-4-yl)methylsulfanyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616130
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]-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
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide (CID 172616239) is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccncc2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide?
The InChIKey is XXCPQEHKYLHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c28-25-8-4-20(5-9-25)3-6-23-16-24(27(33)30-13-1-2-22-17-31-32-18-22)7-10-26(23)36(34,35)19-21-11-14-29-15-12-21/h4-5,7-12,14-18H,1-2,13,19H2,(H,30,33)(H,31,32).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide has a molecular weight of 502.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide is sourced from PubChem (CID 172616239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).