(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C19H18F3N3O3 — CID 169024107

IUPAC(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)c1cc(OC(F)(F)F)ccn1)C2
InChIInChI=1S/C19H18F3N3O3/c1-17(2)10-18(8-12(9-23)15(17)26)4-6-25(11-18)16(27)14-7-13(3-5-24-14)28-19(20,21)22/h3,5,7-8H,4,6,10-11H2,1-2H3/t18-/m0/s1
InChIKeyODXLNNUGBZYZSC-SFHVURJKSA-N
MW393.37 g/mol
LogP3.26
Rot. Bonds2

About (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024107) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024107
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)c1cc(OC(F)(F)F)ccn1)C2
InChIInChI=1S/C19H18F3N3O3/c1-17(2)10-18(8-12(9-23)15(17)26)4-6-25(11-18)16(27)14-7-13(3-5-24-14)28-19(20,21)22/h3,5,7-8H,4,6,10-11H2,1-2H3/t18-/m0/s1
InChIKeyODXLNNUGBZYZSC-SFHVURJKSA-N
XLogP3.26
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023958
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
(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-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024117
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
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441959
(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024025

Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024107) is (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)c1cc(OC(F)(F)F)ccn1)C2.
What is the InChIKey of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is ODXLNNUGBZYZSC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-17(2)10-18(8-12(9-23)15(17)26)4-6-25(11-18)16(27)14-7-13(3-5-24-14)28-19(20,21)22/h3,5,7-8H,4,6,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 393.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).