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

C21H13F3N4S — CID 2325033

IUPAC2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H13F3N4S/c1-12-18-14(21(22,23)24)11-16(13-7-3-2-4-8-13)25-19(18)28(27-12)20-26-15-9-5-6-10-17(15)29-20/h2-11H,1H3
InChIKeyADJPUNRSXGBOID-UHFFFAOYSA-N
MW410.42 g/mol
LogP6.02
Rot. Bonds2

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

2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (PubChem CID 2325033) has the molecular formula C21H13F3N4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
PubChem CID2325033
Molecular FormulaC21H13F3N4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H13F3N4S/c1-12-18-14(21(22,23)24)11-16(13-7-3-2-4-8-13)25-19(18)28(27-12)20-26-15-9-5-6-10-17(15)29-20/h2-11H,1H3
InChIKeyADJPUNRSXGBOID-UHFFFAOYSA-N
XLogP6.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (CID 2325033) is 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is Cc1nn(-c2nc3ccccc3s2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The InChIKey is ADJPUNRSXGBOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4S/c1-12-18-14(21(22,23)24)11-16(13-7-3-2-4-8-13)25-19(18)28(27-12)20-26-15-9-5-6-10-17(15)29-20/h2-11H,1H3.
What are the key properties of 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole has a molecular weight of 410.42 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2325033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).