4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H31N7O3S — CID 167531767

About 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167531767) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167531767
• Molecular Formula: C28H31N7O3S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCc1ccc(N=S2(=O)CCN(c3ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn3)CC2)cn1
• InChI: InChI=1S/C28H31N7O3S/c1-4-22-6-7-23(17-30-22)33-39(37)11-9-34(10-12-39)26-8-5-20(15-31-26)25-13-24(38-19-28(2,3)36)18-35-27(25)21(14-29)16-32-35/h5-8,13,15-18,36H,4,9-12,19H2,1-3H3
• InChIKey: FYDNHSZNTIUMKL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 129.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167531767) is 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CCc1ccc(N=S2(=O)CCN(c3ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn3)CC2)cn1.

What is the InChIKey of 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is FYDNHSZNTIUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-4-22-6-7-23(17-30-22)33-39(37)11-9-34(10-12-39)26-8-5-20(15-31-26)25-13-24(38-19-28(2,3)36)18-35-27(25)21(14-29)16-32-35/h5-8,13,15-18,36H,4,9-12,19H2,1-3H3.

What are the key properties of 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 545.67 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167531767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).