2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole

C24H13F3N4S2 — CID 11363588

IUPAC2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2cccs2)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2n1
InChIInChI=1S/C24H13F3N4S2/c25-24(26,27)19-13-15(17-11-6-12-32-17)20-21(14-7-2-1-3-8-14)30-31(22(20)29-19)23-28-16-9-4-5-10-18(16)33-23/h1-13H
InChIKeyRISXWYDEOLSQCZ-UHFFFAOYSA-N
MW478.52 g/mol
LogP7.44
Rot. Bonds3

About 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole

2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (PubChem CID 11363588) has the molecular formula C24H13F3N4S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
PubChem CID11363588
Molecular FormulaC24H13F3N4S2
Molecular Weight478.52 g/mol
Exact Mass478.05
IUPAC Name2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2cccs2)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2n1
InChIInChI=1S/C24H13F3N4S2/c25-24(26,27)19-13-15(17-11-6-12-32-17)20-21(14-7-2-1-3-8-14)30-31(22(20)29-19)23-28-16-9-4-5-10-18(16)33-23/h1-13H
InChIKeyRISXWYDEOLSQCZ-UHFFFAOYSA-N
XLogP7.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (CID 11363588) is 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is FC(F)(F)c1cc(-c2cccs2)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2n1.
What is the InChIKey of 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The InChIKey is RISXWYDEOLSQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N4S2/c25-24(26,27)19-13-15(17-11-6-12-32-17)20-21(14-7-2-1-3-8-14)30-31(22(20)29-19)23-28-16-9-4-5-10-18(16)33-23/h1-13H.
What are the key properties of 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole has a molecular weight of 478.52 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 11363588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).