2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C18H17F2N3O2 — CID 162441868

IUPAC2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc(C(F)F)nc1)C2
InChIInChI=1S/C18H17F2N3O2/c1-17(2)8-18(5-12(6-21)14(17)24)9-23(10-18)16(25)11-3-4-13(15(19)20)22-7-11/h3-5,7,15H,8-10H2,1-2H3
InChIKeyIQYPBHSTWVKMRQ-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.91
Rot. Bonds2

About 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162441868) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162441868
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc(C(F)F)nc1)C2
InChIInChI=1S/C18H17F2N3O2/c1-17(2)8-18(5-12(6-21)14(17)24)9-23(10-18)16(25)11-3-4-13(15(19)20)22-7-11/h3-5,7,15H,8-10H2,1-2H3
InChIKeyIQYPBHSTWVKMRQ-UHFFFAOYSA-N
XLogP2.91
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile with MolForge

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Related Compounds

(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
2-(3-fluoro-6-methylpyridine-2-carbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442435
8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441959
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5S)-2-(3-cyano-4-fluorobenzoyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024197
8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441990
2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441800
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442103
2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442222
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441631

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162441868) is 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1ccc(C(F)F)nc1)C2.
What is the InChIKey of 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is IQYPBHSTWVKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-17(2)8-18(5-12(6-21)14(17)24)9-23(10-18)16(25)11-3-4-13(15(19)20)22-7-11/h3-5,7,15H,8-10H2,1-2H3.
What are the key properties of 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 345.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).