3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide

C26H23FN4O — CID 154986491

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESCc1nccn1-c1ccc(C(=O)NCCCC2=CCN=C2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN4O/c1-19-29-15-16-31(19)25-11-8-23(26(32)30-13-2-3-21-12-14-28-18-21)17-22(25)7-4-20-5-9-24(27)10-6-20/h5-6,8-12,15-18H,2-3,13-14H2,1H3,(H,30,32)
InChIKeyHWPFTZAZSZIEDD-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.24
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (PubChem CID 154986491) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
PubChem CID154986491
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESCc1nccn1-c1ccc(C(=O)NCCCC2=CCN=C2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN4O/c1-19-29-15-16-31(19)25-11-8-23(26(32)30-13-2-3-21-12-14-28-18-21)17-22(25)7-4-20-5-9-24(27)10-6-20/h5-6,8-12,15-18H,2-3,13-14H2,1H3,(H,30,32)
InChIKeyHWPFTZAZSZIEDD-UHFFFAOYSA-N
XLogP4.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
CID 154986653
4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986654
4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
CID 161345132
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203134
4-fluoro-N-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 47933313
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616374
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
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-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
N-[3-(4-fluorophenyl)propyl]-3,4-dimethylbenzamide
CID 100670175

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (CID 154986491) is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is Cc1nccn1-c1ccc(C(=O)NCCCC2=CCN=C2)cc1C#Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The InChIKey is HWPFTZAZSZIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-19-29-15-16-31(19)25-11-8-23(26(32)30-13-2-3-21-12-14-28-18-21)17-22(25)7-4-20-5-9-24(27)10-6-20/h5-6,8-12,15-18H,2-3,13-14H2,1H3,(H,30,32).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is sourced from PubChem (CID 154986491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).