(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C19H19F2N3O2 — CID 169024011

IUPAC(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)c1ccc(C(F)F)nc1)C2
InChIInChI=1S/C19H19F2N3O2/c1-18(2)10-19(7-13(8-22)15(18)25)5-6-24(11-19)17(26)12-3-4-14(16(20)21)23-9-12/h3-4,7,9,16H,5-6,10-11H2,1-2H3/t19-/m1/s1
InChIKeyXBQXMNCTDZOMMQ-LJQANCHMSA-N
MW359.38 g/mol
LogP3.30
Rot. Bonds2

About (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024011) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024011
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)c1ccc(C(F)F)nc1)C2
InChIInChI=1S/C19H19F2N3O2/c1-18(2)10-19(7-13(8-22)15(18)25)5-6-24(11-19)17(26)12-3-4-14(16(20)21)23-9-12/h3-4,7,9,16H,5-6,10-11H2,1-2H3/t19-/m1/s1
InChIKeyXBQXMNCTDZOMMQ-LJQANCHMSA-N
XLogP3.30
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(difluoromethyl)pyridine-3-carbonyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441868
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
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
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024025
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024174
(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-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023966
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024107

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024011) is (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)c1ccc(C(F)F)nc1)C2.
What is the InChIKey of (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is XBQXMNCTDZOMMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-18(2)10-19(7-13(8-22)15(18)25)5-6-24(11-19)17(26)12-3-4-14(16(20)21)23-9-12/h3-4,7,9,16H,5-6,10-11H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 359.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).