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

C40H30F2N6O — CID 22031114

IUPAC3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cn23)no1
InChIInChI=1S/C40H30F2N6O/c1-2-12-37-44-39(46-49-37)35-24-43-36-22-19-27(25-47(35)36)33-26-48(45-38(33)32-21-20-31(41)23-34(32)42)40(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-26H,2,12H2,1H3
InChIKeyQLQPSYAKDHOVMU-UHFFFAOYSA-N
MW648.72 g/mol
LogP8.99
Rot. Bonds9

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

3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole (PubChem CID 22031114) has the molecular formula C40H30F2N6O and a molecular weight of 648.72 g/mol. Its IUPAC name is 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole
PubChem CID22031114
Molecular FormulaC40H30F2N6O
Molecular Weight648.72 g/mol
Exact Mass648.24
IUPAC Name3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cn23)no1
InChIInChI=1S/C40H30F2N6O/c1-2-12-37-44-39(46-49-37)35-24-43-36-22-19-27(25-47(35)36)33-26-48(45-38(33)32-21-20-31(41)23-34(32)42)40(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-26H,2,12H2,1H3
InChIKeyQLQPSYAKDHOVMU-UHFFFAOYSA-N
XLogP8.99
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 58.99
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 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole (CID 22031114) is 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole is CCCc1nc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cn23)no1.
What is the InChIKey of 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole?
The InChIKey is QLQPSYAKDHOVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N6O/c1-2-12-37-44-39(46-49-37)35-24-43-36-22-19-27(25-47(35)36)33-26-48(45-38(33)32-21-20-31(41)23-34(32)42)40(28-13-6-3-7-14-28,29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-26H,2,12H2,1H3.
What are the key properties of 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole?
3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole has a molecular weight of 648.72 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 22031114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).