6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H28N6O2S — CID 142326598

About 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 142326598) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 142326598
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCC4(CC3)CN4Sc3ccc(OC)cc3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C28H28N6O2S/c1-3-36-23-14-25(27-21(15-29)17-31-33(27)18-23)20-4-9-26(30-16-20)32-12-10-28(11-13-32)19-34(28)37-24-7-5-22(35-2)6-8-24/h4-9,14,16-18H,3,10-13,19H2,1-2H3
• InChIKey: MDKCNFLITAOVQI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 78.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 142326598) is 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCC4(CC3)CN4Sc3ccc(OC)cc3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is MDKCNFLITAOVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-3-36-23-14-25(27-21(15-29)17-31-33(27)18-23)20-4-9-26(30-16-20)32-12-10-28(11-13-32)19-34(28)37-24-7-5-22(35-2)6-8-24/h4-9,14,16-18H,3,10-13,19H2,1-2H3.

What are the key properties of 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 512.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-[6-[1-(4-methoxyphenyl)sulfanyl-1,6-diazaspiro[2.5]octan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 142326598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).