1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C26H29F2N3O5S — CID 163415464

About 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163415464) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163415464
• Molecular Formula: C26H29F2N3O5S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC1(CC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC(C)(C)C4)c3c2)CS(=O)(=O)C1
• InChI: InChI=1S/C26H29F2N3O5S/c1-25(2)11-18(7-8-35-25)31-20-10-17(21(32)12-26(3)14-37(33,34)15-26)13-29-23(20)22(30-31)16-5-4-6-19(9-16)36-24(27)28/h4-6,9-10,13,18,24H,7-8,11-12,14-15H2,1-3H3
• InChIKey: ADZQOHWZVVPKMT-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163415464) is 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

What is the SMILES notation for 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC1(CC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC(C)(C)C4)c3c2)CS(=O)(=O)C1.

What is the InChIKey of 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is ADZQOHWZVVPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-25(2)11-18(7-8-35-25)31-20-10-17(21(32)12-26(3)14-37(33,34)15-26)13-29-23(20)22(30-31)16-5-4-6-19(9-16)36-24(27)28/h4-6,9-10,13,18,24H,7-8,11-12,14-15H2,1-3H3.

What are the key properties of 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 533.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(difluoromethoxy)phenyl]-1-(2,2-dimethyloxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163415464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).