3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C22H19ClN6O2S — CID 130298694

About 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 130298694) has the molecular formula C22H19ClN6O2S and a molecular weight of 466.95 g/mol. Its IUPAC name is 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• PubChem CID: 130298694
• Molecular Formula: C22H19ClN6O2S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.10
• IUPAC Name: 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• SMILES: COCCn1ncc2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)ccc21
• InChI: InChI=1S/C22H19ClN6O2S/c1-31-8-7-27-19-4-3-15(9-14(19)12-26-27)29-21(32)28(20(30)22(29)5-2-6-22)16-10-17(23)18(11-24)25-13-16/h3-4,9-10,12-13H,2,5-8H2,1H3
• InChIKey: FFVSBIHNGXNCKG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 130298694) is 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is COCCn1ncc2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)ccc21.

What is the InChIKey of 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The InChIKey is FFVSBIHNGXNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2S/c1-31-8-7-27-19-4-3-15(9-14(19)12-26-27)29-21(32)28(20(30)22(29)5-2-6-22)16-10-17(23)18(11-24)25-13-16/h3-4,9-10,12-13H,2,5-8H2,1H3.

What are the key properties of 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 466.95 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130298694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).