5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole

C44H30F2N6O — CID 22031657

IUPAC5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(Cc4ccccc4)n3)n2c1
InChIInChI=1S/C44H30F2N6O/c45-36-22-13-23-37(46)41(36)42-35(31-24-25-39-47-27-38(51(39)28-31)43-48-40(53-50-43)26-30-14-5-1-6-15-30)29-52(49-42)44(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-25,27-29H,26H2
InChIKeyVHHMJHQOKUAUMY-UHFFFAOYSA-N
MW696.76 g/mol
LogP9.62
Rot. Bonds9

About 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole

5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole (PubChem CID 22031657) has the molecular formula C44H30F2N6O and a molecular weight of 696.76 g/mol. Its IUPAC name is 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
PubChem CID22031657
Molecular FormulaC44H30F2N6O
Molecular Weight696.76 g/mol
Exact Mass696.24
IUPAC Name5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(Cc4ccccc4)n3)n2c1
InChIInChI=1S/C44H30F2N6O/c45-36-22-13-23-37(46)41(36)42-35(31-24-25-39-47-27-38(51(39)28-31)43-48-40(53-50-43)26-30-14-5-1-6-15-30)29-52(49-42)44(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-25,27-29H,26H2
InChIKeyVHHMJHQOKUAUMY-UHFFFAOYSA-N
XLogP9.62
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole (CID 22031657) is 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole is Fc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(Cc4ccccc4)n3)n2c1.
What is the InChIKey of 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The InChIKey is VHHMJHQOKUAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2N6O/c45-36-22-13-23-37(46)41(36)42-35(31-24-25-39-47-27-38(51(39)28-31)43-48-40(53-50-43)26-30-14-5-1-6-15-30)29-52(49-42)44(32-16-7-2-8-17-32,33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-25,27-29H,26H2.
What are the key properties of 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole has a molecular weight of 696.76 g/mol, XLogP of 9.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 22031657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).