3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C21H20FN3O2 — CID 160525407

IUPAC3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C21H20FN3O2/c1-13-5-6-14(10-24-13)17-7-16(22)11-25-18(17)21(27-4)8-15(9-23)19(26)20(2,3)12-21/h5-8,10-11H,12H2,1-4H3
InChIKeyQUUZSFRGKLXMLN-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.88
Rot. Bonds3

About 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 160525407) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID160525407
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C21H20FN3O2/c1-13-5-6-14(10-24-13)17-7-16(22)11-25-18(17)21(27-4)8-15(9-23)19(26)20(2,3)12-21/h5-8,10-11H,12H2,1-4H3
InChIKeyQUUZSFRGKLXMLN-UHFFFAOYSA-N
XLogP3.88
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-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

(3S)-3-[3-(difluoromethyl)-5-fluoropyridin-2-yl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 149845604
3-Methoxy-5,5-dimethyl-6-oxo-3-[3-(trifluoromethyl)pyridin-2-yl]cyclohexene-1-carbonitrile
CID 150024611
3-(3-Bromo-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 150380309
3-(3-Bromo-5-fluoro-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 151590841
3-[5-Fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 151996422
3-Methoxy-5,5-dimethyl-3-[3-(1-methylpyrazol-4-yl)-2-pyridinyl]-6-oxocyclohexene-1-carbonitrile
CID 152074111
(3S)-3-[5-fluoro-3-(1,2-thiazol-5-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 155518657
5-[3-(Difluoromethyl)-5-fluoropyridin-2-yl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
CID 155529372
(5S)-5-[3-(difluoromethyl)pyridin-2-yl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
CID 155566325
7-Methoxy-10-oxo-7-[3-(trifluoromethyl)pyridin-2-yl]spiro[4.5]dec-8-ene-9-carbonitrile
CID 146692139
3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridyl]-3-methoxy-5,5-dimethyl-6-oxo-cyclohexene-1-carbonitrile (Enantiomer A)
CID 146778235
3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridyl)-2-pyridyl]-3-methoxy-5,5-dimethyl-6-oxo-cyclohexene-1-carbonitrile (Enantiomer A)
CID 146915605

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 160525407) is 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is QUUZSFRGKLXMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-13-5-6-14(10-24-13)17-7-16(22)11-25-18(17)21(27-4)8-15(9-23)19(26)20(2,3)12-21/h5-8,10-11H,12H2,1-4H3.
What are the key properties of 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(6-methyl-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 160525407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).