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

C21H17ClN6O2S — CID 130228930

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

3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 130228930) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is 3-chloro-5-[5-[2-(2-hydroxyethyl)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-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• PubChem CID: 130228930
• Molecular Formula: C21H17ClN6O2S
• Molecular Weight: 452.93 g/mol
• Exact Mass: 452.08
• IUPAC Name: 3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4nn(CCO)cc4c3)C2=S)cc1Cl
• InChI: InChI=1S/C21H17ClN6O2S/c22-16-9-15(11-24-18(16)10-23)27-19(30)21(4-1-5-21)28(20(27)31)14-2-3-17-13(8-14)12-26(25-17)6-7-29/h2-3,8-9,11-12,29H,1,4-7H2
• InChIKey: BSPPMGSNRVGKGV-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.93
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
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-[2-(2-hydroxyethyl)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-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 130228930) is 3-chloro-5-[5-[2-(2-hydroxyethyl)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-[2-(2-hydroxyethyl)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-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4nn(CCO)cc4c3)C2=S)cc1Cl.

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

The InChIKey is BSPPMGSNRVGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c22-16-9-15(11-24-18(16)10-23)27-19(30)21(4-1-5-21)28(20(27)31)14-2-3-17-13(8-14)12-26(25-17)6-7-29/h2-3,8-9,11-12,29H,1,4-7H2.

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

3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 452.93 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130228930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).