4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C19H18ClN5O3 — CID 162442237

IUPAC4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1nc3cccc(Cl)n3n1)CCO2
InChIInChI=1S/C19H18ClN5O3/c1-18(2)10-19(8-12(9-21)15(18)26)11-24(6-7-28-19)17(27)16-22-14-5-3-4-13(20)25(14)23-16/h3-5,8H,6-7,10-11H2,1-2H3
InChIKeyAAQAVWLESOHNPP-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.04
Rot. Bonds1

About 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442237) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442237
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1nc3cccc(Cl)n3n1)CCO2
InChIInChI=1S/C19H18ClN5O3/c1-18(2)10-19(8-12(9-21)15(18)26)11-24(6-7-28-19)17(27)16-22-14-5-3-4-13(20)25(14)23-16/h3-5,8H,6-7,10-11H2,1-2H3
InChIKeyAAQAVWLESOHNPP-UHFFFAOYSA-N
XLogP2.04
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile with MolForge

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Related Compounds

8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442084
4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162441925
4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169023949
8,8-dimethyl-9-oxo-4-(6-phenylmethoxypyridine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169024209
8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442325
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945767
6-amino-2-(6-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-2-azaspiro[3.5]non-5-en-7-one
CID 162442128
10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945689
10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945702

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442237) is 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1nc3cccc(Cl)n3n1)CCO2.
What is the InChIKey of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is AAQAVWLESOHNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-18(2)10-19(8-12(9-21)15(18)26)11-24(6-7-28-19)17(27)16-22-14-5-3-4-13(20)25(14)23-16/h3-5,8H,6-7,10-11H2,1-2H3.
What are the key properties of 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 399.84 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).