2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone

C21H21F3N4O4S — CID 163875153

About 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone

2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone (PubChem CID 163875153) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone
• PubChem CID: 163875153
• Molecular Formula: C21H21F3N4O4S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone
• SMILES: CC(C)n1nc(-c2cncc(OC(F)(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
• InChI: InChI=1S/C21H21F3N4O4S/c1-12(2)28-16-5-13(17(29)6-20(3)10-33(30,31)11-20)8-26-19(16)18(27-28)14-4-15(9-25-7-14)32-21(22,23)24/h4-5,7-9,12H,6,10-11H2,1-3H3
• InChIKey: POFYXJCHPLJQJQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 104.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone?

The IUPAC name of 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone (CID 163875153) is 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone.

What is the SMILES notation for 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone?

The canonical SMILES for 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone is CC(C)n1nc(-c2cncc(OC(F)(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.

What is the InChIKey of 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone?

The InChIKey is POFYXJCHPLJQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-12(2)28-16-5-13(17(29)6-20(3)10-33(30,31)11-20)8-26-19(16)18(27-28)14-4-15(9-25-7-14)32-21(22,23)24/h4-5,7-9,12H,6,10-11H2,1-3H3.

What are the key properties of 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone?

2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone has a molecular weight of 482.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 163875153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).