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

IUPAC3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOCCn1ncc2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)ccc21
InChIInChI=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
InChIKeyFFVSBIHNGXNCKG-UHFFFAOYSA-N
MW466.95 g/mol
LogP3.66
Rot. Bonds5

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 Name3-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 CID130298694
Molecular FormulaC22H19ClN6O2S
Molecular Weight466.95 g/mol
Exact Mass466.10
IUPAC Name3-chloro-5-[5-[1-(2-methoxyethyl)indazol-5-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOCCn1ncc2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)ccc21
InChIInChI=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
InChIKeyFFVSBIHNGXNCKG-UHFFFAOYSA-N
XLogP3.66
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).