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

C40H29FN6O — CID 22032096

IUPAC5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C40H29FN6O/c41-34-19-11-10-18-32(34)37-33(28-22-23-36-42-24-35(46(36)25-28)38-43-39(48-45-38)27-20-21-27)26-47(44-37)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,22-27H,20-21H2
InChIKeyIXSMCGOEQLOALO-UHFFFAOYSA-N
MW628.71 g/mol
LogP8.77
Rot. Bonds8

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

5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole (PubChem CID 22032096) has the molecular formula C40H29FN6O and a molecular weight of 628.71 g/mol. Its IUPAC name is 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
PubChem CID22032096
Molecular FormulaC40H29FN6O
Molecular Weight628.71 g/mol
Exact Mass628.24
IUPAC Name5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C40H29FN6O/c41-34-19-11-10-18-32(34)37-33(28-22-23-36-42-24-35(46(36)25-28)38-43-39(48-45-38)27-20-21-27)26-47(44-37)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,22-27H,20-21H2
InChIKeyIXSMCGOEQLOALO-UHFFFAOYSA-N
XLogP8.77
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 58.77
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-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole (CID 22032096) is 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole is Fc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1.
What is the InChIKey of 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
The InChIKey is IXSMCGOEQLOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN6O/c41-34-19-11-10-18-32(34)37-33(28-22-23-36-42-24-35(46(36)25-28)38-43-39(48-45-38)27-20-21-27)26-47(44-37)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,22-27H,20-21H2.
What are the key properties of 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole has a molecular weight of 628.71 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 22032096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).