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

C23H21F4N3O4S — CID 163644919

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

1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163644919) has the molecular formula C23H21F4N3O4S and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163644919
• Molecular Formula: C23H21F4N3O4S
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.12
• IUPAC Name: 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]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(C4CC(F)(F)C4)c3c2)CS(=O)(=O)C1
• InChI: InChI=1S/C23H21F4N3O4S/c1-22(11-35(32,33)12-22)9-18(31)14-6-17-20(28-10-14)19(29-30(17)15-7-23(26,27)8-15)13-3-2-4-16(5-13)34-21(24)25/h2-6,10,15,21H,7-9,11-12H2,1H3
• InChIKey: IHKQXQFIEFQZSP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163644919) is 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

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

The canonical SMILES for 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]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(C4CC(F)(F)C4)c3c2)CS(=O)(=O)C1.

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

The InChIKey is IHKQXQFIEFQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O4S/c1-22(11-35(32,33)12-22)9-18(31)14-6-17-20(28-10-14)19(29-30(17)15-7-23(26,27)8-15)13-3-2-4-16(5-13)34-21(24)25/h2-6,10,15,21H,7-9,11-12H2,1H3.

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

1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 511.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163644919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).