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

C23H17F3N4O2S — CID 23613601

IUPAC2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4nc5ccccc5s4)c3n2)cc1OC
InChIInChI=1S/C23H17F3N4O2S/c1-12-20-14(23(24,25)26)11-16(13-8-9-17(31-2)18(10-13)32-3)27-21(20)30(29-12)22-28-15-6-4-5-7-19(15)33-22/h4-11H,1-3H3
InChIKeyBUNHJFDMCNOSFM-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.04
Rot. Bonds4

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

2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (PubChem CID 23613601) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
PubChem CID23613601
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4nc5ccccc5s4)c3n2)cc1OC
InChIInChI=1S/C23H17F3N4O2S/c1-12-20-14(23(24,25)26)11-16(13-8-9-17(31-2)18(10-13)32-3)27-21(20)30(29-12)22-28-15-6-4-5-7-19(15)33-22/h4-11H,1-3H3
InChIKeyBUNHJFDMCNOSFM-UHFFFAOYSA-N
XLogP6.04
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (CID 23613601) is 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4nc5ccccc5s4)c3n2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The InChIKey is BUNHJFDMCNOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c1-12-20-14(23(24,25)26)11-16(13-8-9-17(31-2)18(10-13)32-3)27-21(20)30(29-12)22-28-15-6-4-5-7-19(15)33-22/h4-11H,1-3H3.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole has a molecular weight of 470.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 23613601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).