3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C23H19FN6O — CID 118203218

IUPAC3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(F)cn2)c1
InChIInChI=1S/C23H19FN6O/c24-20-6-8-21(26-16-20)7-4-18-13-19(5-9-22(18)30-12-2-11-29-30)23(31)25-10-1-3-17-14-27-28-15-17/h2,5-6,8-9,11-16H,1,3,10H2,(H,25,31)(H,27,28)
InChIKeyJIPFXSBZUPZGPM-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203218) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203218
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(F)cn2)c1
InChIInChI=1S/C23H19FN6O/c24-20-6-8-21(26-16-20)7-4-18-13-19(5-9-22(18)30-12-2-11-29-30)23(31)25-10-1-3-17-14-27-28-15-17/h2,5-6,8-9,11-16H,1,3,10H2,(H,25,31)(H,27,28)
InChIKeyJIPFXSBZUPZGPM-UHFFFAOYSA-N
XLogP2.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203218) is 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(F)cn2)c1.
What is the InChIKey of 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is JIPFXSBZUPZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c24-20-6-8-21(26-16-20)7-4-18-13-19(5-9-22(18)30-12-2-11-29-30)23(31)25-10-1-3-17-14-27-28-15-17/h2,5-6,8-9,11-16H,1,3,10H2,(H,25,31)(H,27,28).
What are the key properties of 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 414.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).