5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile

C13H14ClF2N3 — CID 146525981

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C#N)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c1-9-11(14)7-10(8-17)12(18-9)19-5-2-3-13(15,16)4-6-19/h7H,2-6H2,1H3
InChIKeyWDSGRTVGTZCRED-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.54
Rot. Bonds1

About 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile

5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile (PubChem CID 146525981) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile
PubChem CID146525981
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C#N)cc1Cl
InChIInChI=1S/C13H14ClF2N3/c1-9-11(14)7-10(8-17)12(18-9)19-5-2-3-13(15,16)4-6-19/h7H,2-6H2,1H3
InChIKeyWDSGRTVGTZCRED-UHFFFAOYSA-N
XLogP3.54
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
CID 49864067
6-(4-Chlorophenyl)-2-(diethylamino)-4-(trifluoromethyl)nicotinonitrile
CID 3814430
2-Chloro-6-(pyrrolidin-1''-yl)pyridine-3,5-dicarbonitrile
CID 46927952
2-Chloro-6-(dimethylamino)pyridine-3,5-dicarbonitrile
CID 49864066
2-(1-Pyrrolidinyl)-6-(trifluoromethyl)-3-pyridinecarbonitrile
CID 10263709
5-Chloro-4,6-dimethyl-2-piperidylpyridine-3-carbonitrile
CID 613372
6-Chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile
CID 2777489
1-[3,4,6-Trichloro-5-(trifluoromethyl)pyridin-2-yl]azepane
CID 534561
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanenitrile
CID 28387469
6-(Dimethylamino)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 75175945
2-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile hydrochloride
CID 126467492
2-Chloro-6-[methyl(propyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11161739

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile (CID 146525981) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile is Cc1nc(N2CCCC(F)(F)CC2)c(C#N)cc1Cl.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile?
The InChIKey is WDSGRTVGTZCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-9-11(14)7-10(8-17)12(18-9)19-5-2-3-13(15,16)4-6-19/h7H,2-6H2,1H3.
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile?
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 146525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).