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

C40H27F5N6O — CID 22031015

IUPAC3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(CCC(F)(F)F)n3)n2c1
InChIInChI=1S/C40H27F5N6O/c41-31-17-10-18-32(42)36(31)37-30(26-19-20-34-46-23-33(50(34)24-26)38-47-35(52-49-38)21-22-39(43,44)45)25-51(48-37)40(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-20,23-25H,21-22H2
InChIKeyXYRKDOCZZCNGFM-UHFFFAOYSA-N
MW702.69 g/mol
LogP9.53
Rot. Bonds9

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

3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 22031015) has the molecular formula C40H27F5N6O and a molecular weight of 702.69 g/mol. Its IUPAC name is 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID22031015
Molecular FormulaC40H27F5N6O
Molecular Weight702.69 g/mol
Exact Mass702.22
IUPAC Name3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(CCC(F)(F)F)n3)n2c1
InChIInChI=1S/C40H27F5N6O/c41-31-17-10-18-32(42)36(31)37-30(26-19-20-34-46-23-33(50(34)24-26)38-47-35(52-49-38)21-22-39(43,44)45)25-51(48-37)40(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-20,23-25H,21-22H2
InChIKeyXYRKDOCZZCNGFM-UHFFFAOYSA-N
XLogP9.53
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 59.53
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-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 22031015) is 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is Fc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(CCC(F)(F)F)n3)n2c1.
What is the InChIKey of 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is XYRKDOCZZCNGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F5N6O/c41-31-17-10-18-32(42)36(31)37-30(26-19-20-34-46-23-33(50(34)24-26)38-47-35(52-49-38)21-22-39(43,44)45)25-51(48-37)40(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-20,23-25H,21-22H2.
What are the key properties of 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 702.69 g/mol, XLogP of 9.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 22031015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).