3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

C26H24FN5O3S — CID 172616374

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cnc[nH]3)cc2C#Cc2ccc(F)cc2)n1
InChIInChI=1S/C26H24FN5O3S/c1-32-14-12-24(31-32)17-36(34,35)25-11-8-21(26(33)29-13-2-3-23-16-28-18-30-23)15-20(25)7-4-19-5-9-22(27)10-6-19/h5-6,8-12,14-16,18H,2-3,13,17H2,1H3,(H,28,30)(H,29,33)
InChIKeyDGQXBCRTLOSTFC-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.02
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (PubChem CID 172616374) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
PubChem CID172616374
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
SMILESCn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cnc[nH]3)cc2C#Cc2ccc(F)cc2)n1
InChIInChI=1S/C26H24FN5O3S/c1-32-14-12-24(31-32)17-36(34,35)25-11-8-21(26(33)29-13-2-3-23-16-28-18-30-23)15-20(25)7-4-19-5-9-22(27)10-6-19/h5-6,8-12,14-16,18H,2-3,13,17H2,1H3,(H,28,30)(H,29,33)
InChIKeyDGQXBCRTLOSTFC-UHFFFAOYSA-N
XLogP3.02
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616453
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-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
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
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
3-[2-(4-aminophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616096
3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616071
3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616161
4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (CID 172616374) is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cnc[nH]3)cc2C#Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
The InChIKey is DGQXBCRTLOSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-32-14-12-24(31-32)17-36(34,35)25-11-8-21(26(33)29-13-2-3-23-16-28-18-30-23)15-20(25)7-4-19-5-9-22(27)10-6-19/h5-6,8-12,14-16,18H,2-3,13,17H2,1H3,(H,28,30)(H,29,33).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide has a molecular weight of 505.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 172616374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).