3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H17F2N7S — CID 59608400

IUPAC3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nn(C)cc1-c1nn2c(C(F)(F)c3ccc4ncccc4c3)nnc2s1
InChIInChI=1S/C20H17F2N7S/c1-11(2)16-14(10-28(3)26-16)17-27-29-18(24-25-19(29)30-17)20(21,22)13-6-7-15-12(9-13)5-4-8-23-15/h4-11H,1-3H3
InChIKeyPCFYNUSIVXGBNL-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.40
Rot. Bonds4

About 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 59608400) has the molecular formula C20H17F2N7S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID59608400
Molecular FormulaC20H17F2N7S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nn(C)cc1-c1nn2c(C(F)(F)c3ccc4ncccc4c3)nnc2s1
InChIInChI=1S/C20H17F2N7S/c1-11(2)16-14(10-28(3)26-16)17-27-29-18(24-25-19(29)30-17)20(21,22)13-6-7-15-12(9-13)5-4-8-23-15/h4-11H,1-3H3
InChIKeyPCFYNUSIVXGBNL-UHFFFAOYSA-N
XLogP4.40
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 59608400) is 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1nn(C)cc1-c1nn2c(C(F)(F)c3ccc4ncccc4c3)nnc2s1.
What is the InChIKey of 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PCFYNUSIVXGBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7S/c1-11(2)16-14(10-28(3)26-16)17-27-29-18(24-25-19(29)30-17)20(21,22)13-6-7-15-12(9-13)5-4-8-23-15/h4-11H,1-3H3.
What are the key properties of 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 425.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(quinolin-6-yl)methyl]-6-(1-methyl-3-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 59608400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).