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

C22H22F2N4O4S — CID 162359125

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

3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359125) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 162359125
• Molecular Formula: C22H22F2N4O4S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CC(O)C4)c3c2)CS(=O)C1
• InChI: InChI=1S/C22H22F2N4O4S/c1-22(10-33(31)11-22)26-20(30)13-6-17-19(25-9-13)18(27-28(17)14-7-15(29)8-14)12-3-2-4-16(5-12)32-21(23)24/h2-6,9,14-15,21,29H,7-8,10-11H2,1H3,(H,26,30)
• InChIKey: AZKVKTJTSCAYOM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359125) is 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CC(O)C4)c3c2)CS(=O)C1.

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

The InChIKey is AZKVKTJTSCAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-22(10-33(31)11-22)26-20(30)13-6-17-19(25-9-13)18(27-28(17)14-7-15(29)8-14)12-3-2-4-16(5-12)32-21(23)24/h2-6,9,14-15,21,29H,7-8,10-11H2,1H3,(H,26,30).

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

3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).