5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H23F3N6O2S — CID 130230143

IUPAC5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1
InChIInChI=1S/C24H23F3N6O2S/c1-31-9-5-17(6-10-31)35-20-4-3-15(13-30-20)33-22(36)32(21(34)23(33)7-2-8-23)16-11-18(24(25,26)27)19(12-28)29-14-16/h3-4,11,13-14,17H,2,5-10H2,1H3
InChIKeyQWOXNKRFQAABQG-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.90
Rot. Bonds4

About 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130230143) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130230143
Molecular FormulaC24H23F3N6O2S
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1
InChIInChI=1S/C24H23F3N6O2S/c1-31-9-5-17(6-10-31)35-20-4-3-15(13-30-20)33-22(36)32(21(34)23(33)7-2-8-23)16-11-18(24(25,26)27)19(12-28)29-14-16/h3-4,11,13-14,17H,2,5-10H2,1H3
InChIKeyQWOXNKRFQAABQG-UHFFFAOYSA-N
XLogP3.90
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.90
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 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130230143) is 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1.
What is the InChIKey of 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is QWOXNKRFQAABQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c1-31-9-5-17(6-10-31)35-20-4-3-15(13-30-20)33-22(36)32(21(34)23(33)7-2-8-23)16-11-18(24(25,26)27)19(12-28)29-14-16/h3-4,11,13-14,17H,2,5-10H2,1H3.
What are the key properties of 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 516.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130230143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).