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

C25H22FN5O — CID 118203240

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCc1nccn1-c1ccc(C(=O)NCCCc2cn[nH]c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O/c1-18-27-13-14-31(18)24-11-8-22(25(32)28-12-2-3-20-16-29-30-17-20)15-21(24)7-4-19-5-9-23(26)10-6-19/h5-6,8-11,13-17H,2-3,12H2,1H3,(H,28,32)(H,29,30)
InChIKeyYVEBKKAGQAGTSR-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.81
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203240) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203240
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCc1nccn1-c1ccc(C(=O)NCCCc2cn[nH]c2)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O/c1-18-27-13-14-31(18)24-11-8-22(25(32)28-12-2-3-20-16-29-30-17-20)15-21(24)7-4-19-5-9-23(26)10-6-19/h5-6,8-11,13-17H,2-3,12H2,1H3,(H,28,32)(H,29,30)
InChIKeyYVEBKKAGQAGTSR-UHFFFAOYSA-N
XLogP3.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203240) is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Cc1nccn1-c1ccc(C(=O)NCCCc2cn[nH]c2)cc1C#Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is YVEBKKAGQAGTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-18-27-13-14-31(18)24-11-8-22(25(32)28-12-2-3-20-16-29-30-17-20)15-21(24)7-4-19-5-9-23(26)10-6-19/h5-6,8-11,13-17H,2-3,12H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 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-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).