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

C19H11F3N4S2 — CID 2323922

IUPAC2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H11F3N4S2/c1-10-16-11(19(20,21)22)9-13(14-7-4-8-27-14)23-17(16)26(25-10)18-24-12-5-2-3-6-15(12)28-18/h2-9H,1H3
InChIKeyGXNHNRNXLXRVFO-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.09
Rot. Bonds2

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

2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (PubChem CID 2323922) has the molecular formula C19H11F3N4S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
PubChem CID2323922
Molecular FormulaC19H11F3N4S2
Molecular Weight416.45 g/mol
Exact Mass416.04
IUPAC Name2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H11F3N4S2/c1-10-16-11(19(20,21)22)9-13(14-7-4-8-27-14)23-17(16)26(25-10)18-24-12-5-2-3-6-15(12)28-18/h2-9H,1H3
InChIKeyGXNHNRNXLXRVFO-UHFFFAOYSA-N
XLogP6.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (CID 2323922) is 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is Cc1nn(-c2nc3ccccc3s2)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The InChIKey is GXNHNRNXLXRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4S2/c1-10-16-11(19(20,21)22)9-13(14-7-4-8-27-14)23-17(16)26(25-10)18-24-12-5-2-3-6-15(12)28-18/h2-9H,1H3.
What are the key properties of 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole has a molecular weight of 416.45 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2323922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).