2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C44H28F4N6O2S — CID 23537360

IUPAC2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C44H28F4N6O2S/c45-36-22-28(16-19-35(36)41(55)52-42-51-37-20-18-34(23-39(37)57-42)56-44(46,47)48)38-25-49-40-21-17-29(26-53(38)40)30-24-50-54(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,51,52,55)
InChIKeyPOJURNBKWXBEBK-UHFFFAOYSA-N
MW780.81 g/mol
LogP10.60
Rot. Bonds9

About 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537360) has the molecular formula C44H28F4N6O2S and a molecular weight of 780.81 g/mol. Its IUPAC name is 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537360
Molecular FormulaC44H28F4N6O2S
Molecular Weight780.81 g/mol
Exact Mass780.19
IUPAC Name2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
InChIInChI=1S/C44H28F4N6O2S/c45-36-22-28(16-19-35(36)41(55)52-42-51-37-20-18-34(23-39(37)57-42)56-44(46,47)48)38-25-49-40-21-17-29(26-53(38)40)30-24-50-54(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,51,52,55)
InChIKeyPOJURNBKWXBEBK-UHFFFAOYSA-N
XLogP10.60
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.81
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537360) is 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.
What is the InChIKey of 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is POJURNBKWXBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F4N6O2S/c45-36-22-28(16-19-35(36)41(55)52-42-51-37-20-18-34(23-39(37)57-42)56-44(46,47)48)38-25-49-40-21-17-29(26-53(38)40)30-24-50-54(27-30)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-27H,(H,51,52,55).
What are the key properties of 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 780.81 g/mol, XLogP of 10.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).