3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide

C22H21F3N4O6S — CID 176912931

About 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide

3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 176912931) has the molecular formula C22H21F3N4O6S and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide
• PubChem CID: 176912931
• Molecular Formula: C22H21F3N4O6S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.11
• IUPAC Name: 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide
• SMILES: CC1(NC(=O)c2nn3ccc(Oc4ncccc4OCC(F)(F)F)cc3c2C=O)CCS(=O)(=O)CC1
• InChI: InChI=1S/C22H21F3N4O6S/c1-21(5-9-36(32,33)10-6-21)27-19(31)18-15(12-30)16-11-14(4-8-29(16)28-18)35-20-17(3-2-7-26-20)34-13-22(23,24)25/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,27,31)
• InChIKey: LADXZDDEVWFFNT-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide?

The IUPAC name of 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide (CID 176912931) is 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide.

What is the SMILES notation for 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide?

The canonical SMILES for 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide is CC1(NC(=O)c2nn3ccc(Oc4ncccc4OCC(F)(F)F)cc3c2C=O)CCS(=O)(=O)CC1.

What is the InChIKey of 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide?

The InChIKey is LADXZDDEVWFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O6S/c1-21(5-9-36(32,33)10-6-21)27-19(31)18-15(12-30)16-11-14(4-8-29(16)28-18)35-20-17(3-2-7-26-20)34-13-22(23,24)25/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,27,31).

What are the key properties of 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide?

3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-formyl-N-(4-methyl-1,1-dioxothian-4-yl)-5-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 176912931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).