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

C20H12F3N5S — CID 2323921

IUPAC2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H12F3N5S/c1-11-17-13(20(21,22)23)9-15(12-5-4-8-24-10-12)25-18(17)28(27-11)19-26-14-6-2-3-7-16(14)29-19/h2-10H,1H3
InChIKeyAKCZYEQMOQXKHK-UHFFFAOYSA-N
MW411.41 g/mol
LogP5.42
Rot. Bonds2

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

2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (PubChem CID 2323921) has the molecular formula C20H12F3N5S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
PubChem CID2323921
Molecular FormulaC20H12F3N5S
Molecular Weight411.41 g/mol
Exact Mass411.08
IUPAC Name2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
SMILESCc1nn(-c2nc3ccccc3s2)c2nc(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H12F3N5S/c1-11-17-13(20(21,22)23)9-15(12-5-4-8-24-10-12)25-18(17)28(27-11)19-26-14-6-2-3-7-16(14)29-19/h2-10H,1H3
InChIKeyAKCZYEQMOQXKHK-UHFFFAOYSA-N
XLogP5.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.42
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-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole (CID 2323921) is 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is Cc1nn(-c2nc3ccccc3s2)c2nc(-c3cccnc3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
The InChIKey is AKCZYEQMOQXKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5S/c1-11-17-13(20(21,22)23)9-15(12-5-4-8-24-10-12)25-18(17)28(27-11)19-26-14-6-2-3-7-16(14)29-19/h2-10H,1H3.
What are the key properties of 2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole?
2-[3-methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole has a molecular weight of 411.41 g/mol, XLogP of 5.42, 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-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2323921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).