4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride

C23H16Cl2FN5 — CID 22031087

IUPAC4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C23H14FN5.2ClH/c24-19-8-5-17(6-9-19)23-20(12-27-28-23)18-7-10-22-26-13-21(29(22)14-18)16-3-1-15(11-25)2-4-16;;/h1-10,12-14H,(H,27,28);2*1H
InChIKeyFIQLQCYREJOQMS-UHFFFAOYSA-N
MW452.32 g/mol
LogP5.91
Rot. Bonds3

About 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride

4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride (PubChem CID 22031087) has the molecular formula C23H16Cl2FN5 and a molecular weight of 452.32 g/mol. Its IUPAC name is 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride
PubChem CID22031087
Molecular FormulaC23H16Cl2FN5
Molecular Weight452.32 g/mol
Exact Mass451.08
IUPAC Name4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C23H14FN5.2ClH/c24-19-8-5-17(6-9-19)23-20(12-27-28-23)18-7-10-22-26-13-21(29(22)14-18)16-3-1-15(11-25)2-4-16;;/h1-10,12-14H,(H,27,28);2*1H
InChIKeyFIQLQCYREJOQMS-UHFFFAOYSA-N
XLogP5.91
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride (CID 22031087) is 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride?
The InChIKey is FIQLQCYREJOQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN5.2ClH/c24-19-8-5-17(6-9-19)23-20(12-27-28-23)18-7-10-22-26-13-21(29(22)14-18)16-3-1-15(11-25)2-4-16;;/h1-10,12-14H,(H,27,28);2*1H.
What are the key properties of 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride?
4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride has a molecular weight of 452.32 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 22031087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).