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

C26H21FN4O — CID 118203189

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H21FN4O/c27-24-8-4-19(5-9-24)3-6-22-16-23(7-10-25(22)21-11-14-28-15-12-21)26(32)29-13-1-2-20-17-30-31-18-20/h4-5,7-12,14-18H,1-2,13H2,(H,29,32)(H,30,31)
InChIKeyCEPAXRIKSUXHHB-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.37
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide (PubChem CID 118203189) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide
PubChem CID118203189
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C26H21FN4O/c27-24-8-4-19(5-9-24)3-6-22-16-23(7-10-25(22)21-11-14-28-15-12-21)26(32)29-13-1-2-20-17-30-31-18-20/h4-5,7-12,14-18H,1-2,13H2,(H,29,32)(H,30,31)
InChIKeyCEPAXRIKSUXHHB-UHFFFAOYSA-N
XLogP4.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

c-Met Inhibitor D6808
CID 165437862
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
N-methyl-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinoline-6-carboxamide
CID 118660909
2-(3,4-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 995079
N-(2-methoxyethyl)-4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzamide
CID 10157758
N-benzyl-3-[(4-methyl-3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11502159
N-benzyl-3-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11617898
2-pyrrolidin-1-yl-N-{4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)-pyridin-2-yl]phenyl}acetamide
CID 11682680
4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinoline-6-carboxylic acid cyclopropylamide
CID 118660612
N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 122183740
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
CID 155527646
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155541147

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide (CID 118203189) is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)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-ylbenzamide?
The InChIKey is CEPAXRIKSUXHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c27-24-8-4-19(5-9-24)3-6-22-16-23(7-10-25(22)21-11-14-28-15-12-21)26(32)29-13-1-2-20-17-30-31-18-20/h4-5,7-12,14-18H,1-2,13H2,(H,29,32)(H,30,31).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide has a molecular weight of 424.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-ylbenzamide is sourced from PubChem (CID 118203189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).