3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C₂₃H₂₄F₂N₄O₅S — CID 162358921

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

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358921) has the molecular formula C₂₃H₂₄F₂N₄O₅S and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 162358921
• Molecular Formula: C₂₃H₂₄F₂N₄O₅S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC4)c3c2)CCS(=O)(=O)C1
• InChI: InChI=1S/C23H24F2N4O5S/c1-23(6-8-35(31,32)13-23)27-21(30)15-10-18-20(26-11-15)19(28-29(18)16-5-7-33-12-16)14-3-2-4-17(9-14)34-22(24)25/h2-4,9-11,16,22H,5-8,12-13H2,1H3,(H,27,30)/t16?,23-/m0/s1
• InChIKey: UHTUHBYLACQMFY-KESSSICBSA-N
• XLogP: 2.97
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358921) is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC4)c3c2)CCS(=O)(=O)C1.

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

The InChIKey is UHTUHBYLACQMFY-KESSSICBSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-23(6-8-35(31,32)13-23)27-21(30)15-10-18-20(26-11-15)19(28-29(18)16-5-7-33-12-16)14-3-2-4-17(9-14)34-22(24)25/h2-4,9-11,16,22H,5-8,12-13H2,1H3,(H,27,30)/t16?,23-/m0/s1.

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

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162358921 — identifiers, structure, computed properties (public domain)

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