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

IUPAC3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4nn(CCO)cc4c3)C2=S)cc1Cl
InChIInChI=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
InChIKeyBSPPMGSNRVGKGV-UHFFFAOYSA-N
MW452.93 g/mol
LogP3.01
Rot. Bonds4

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 Name3-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 CID130228930
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC Name3-chloro-5-[5-[2-(2-hydroxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc4nn(CCO)cc4c3)C2=S)cc1Cl
InChIInChI=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
InChIKeyBSPPMGSNRVGKGV-UHFFFAOYSA-N
XLogP3.01
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).