3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol

C26H38N4O3S — CID 138746785

About 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol

3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol (PubChem CID 138746785) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol
• PubChem CID: 138746785
• Molecular Formula: C26H38N4O3S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.27
• IUPAC Name: 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol
• SMILES: CCOc1ncccc1-c1cc(SCCC(O)OC(C)CC(C)C)c2c(n1)c(C)nn2C(C)C
• InChI: InChI=1S/C26H38N4O3S/c1-8-32-26-20(10-9-12-27-26)21-15-22(25-24(28-21)19(7)29-30(25)17(4)5)34-13-11-23(31)33-18(6)14-16(2)3/h9-10,12,15-18,23,31H,8,11,13-14H2,1-7H3
• InChIKey: KJJYIHJOAILLTE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol?

The IUPAC name of 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol (CID 138746785) is 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol.

What is the SMILES notation for 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol?

The canonical SMILES for 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol is CCOc1ncccc1-c1cc(SCCC(O)OC(C)CC(C)C)c2c(n1)c(C)nn2C(C)C.

What is the InChIKey of 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol?

The InChIKey is KJJYIHJOAILLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-8-32-26-20(10-9-12-27-26)21-15-22(25-24(28-21)19(7)29-30(25)17(4)5)34-13-11-23(31)33-18(6)14-16(2)3/h9-10,12,15-18,23,31H,8,11,13-14H2,1-7H3.

What are the key properties of 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol?

3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol has a molecular weight of 486.68 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]sulfanyl-1-(4-methylpentan-2-yloxy)propan-1-ol is sourced from PubChem (CID 138746785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).