5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile

C20H18FN3O — CID 58110466

IUPAC5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(C#N)CC1
InChIInChI=1S/C20H18FN3O/c1-14-7-9-24(13-22)12-18(14)16-4-2-15(3-5-16)10-20(25)17-6-8-23-11-19(17)21/h2-6,8,11H,7,9-10,12H2,1H3
InChIKeyXFEQLYFMKZLUNY-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.61
Rot. Bonds4

About 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile

5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile (PubChem CID 58110466) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile
PubChem CID58110466
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(C#N)CC1
InChIInChI=1S/C20H18FN3O/c1-14-7-9-24(13-22)12-18(14)16-4-2-15(3-5-16)10-20(25)17-6-8-23-11-19(17)21/h2-6,8,11H,7,9-10,12H2,1H3
InChIKeyXFEQLYFMKZLUNY-UHFFFAOYSA-N
XLogP3.61
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile with MolForge

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Related Compounds

(4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58110542
2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
CID 158384934
2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(2,6-difluorophenyl)ethanone;2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone;1-(3-fluoro-4-pyridinyl)-2-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone;1-(3-fluoro-4-pyridinyl)-2-[4-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)phenyl]ethanone
CID 160578625
N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;3-fluoro-N-[4-[4-methyl-1-(1-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide;3-fluoro-N-[4-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide;3-fluoro-N-[4-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide
CID 158239633
4-methyl-5-(6-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carbonitrile
CID 143679048
2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
CID 58110524
2-(4-methylphenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707574
1-(3-fluoro-4-pyridinyl)-2-piperazin-1-ylethanone
CID 116559534
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
1-(2,6-difluorophenyl)-2-[4-(2-methyl-5-pyridin-4-ylphenyl)phenyl]ethanone
CID 149476999
2-(2,3-dichlorophenyl)-1-(3-fluoro-4-pyridinyl)ethanone
CID 107307992
2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105089516

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile?
The IUPAC name of 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile (CID 58110466) is 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile.
What is the SMILES notation for 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile?
The canonical SMILES for 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile is CC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(C#N)CC1.
What is the InChIKey of 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile?
The InChIKey is XFEQLYFMKZLUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-14-7-9-24(13-22)12-18(14)16-4-2-15(3-5-16)10-20(25)17-6-8-23-11-19(17)21/h2-6,8,11H,7,9-10,12H2,1H3.
What are the key properties of 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile?
5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile has a molecular weight of 335.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile is sourced from PubChem (CID 58110466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).