3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C24H26F2N4O4S — CID 162359274

About 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359274) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 162359274
• Molecular Formula: C24H26F2N4O4S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: CC1(C)CC(n2nc(-c3cccc(OC(F)F)c3)c3ncc(C(=O)NC4(C)CS(=O)(=O)C4)cc32)C1
• InChI: InChI=1S/C24H26F2N4O4S/c1-23(2)9-16(10-23)30-18-8-15(21(31)28-24(3)12-35(32,33)13-24)11-27-20(18)19(29-30)14-5-4-6-17(7-14)34-22(25)26/h4-8,11,16,22H,9-10,12-13H2,1-3H3,(H,28,31)
• InChIKey: OBMBDTXRNIMWIL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359274) is 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(C)CC(n2nc(-c3cccc(OC(F)F)c3)c3ncc(C(=O)NC4(C)CS(=O)(=O)C4)cc32)C1.

What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The InChIKey is OBMBDTXRNIMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-23(2)9-16(10-23)30-18-8-15(21(31)28-24(3)12-35(32,33)13-24)11-27-20(18)19(29-30)14-5-4-6-17(7-14)34-22(25)26/h4-8,11,16,22H,9-10,12-13H2,1-3H3,(H,28,31).

What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).