2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H13F3N4O — CID 102846577

IUPAC2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1=O
InChIInChI=1S/C13H13F3N4O/c1-19-5-2-6-20(8-11(19)21)12-9(7-17)3-4-10(18-12)13(14,15)16/h3-4H,2,5-6,8H2,1H3
InChIKeyLGXAHNJLZRWQKF-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.64
Rot. Bonds1

About 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 102846577) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID102846577
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1=O
InChIInChI=1S/C13H13F3N4O/c1-19-5-2-6-20(8-11(19)21)12-9(7-17)3-4-10(18-12)13(14,15)16/h3-4H,2,5-6,8H2,1H3
InChIKeyLGXAHNJLZRWQKF-UHFFFAOYSA-N
XLogP1.64
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126779013
2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107404487
2-(3,4-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79035367
2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 10244167
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 102846633
6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 58873364
2-(5-bromo-1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133471718
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78089600
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966195
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846607
2-(2,6-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79034216
2-(3-aminopyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876947

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 102846577) is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CN1CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1=O.
What is the InChIKey of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LGXAHNJLZRWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-19-5-2-6-20(8-11(19)21)12-9(7-17)3-4-10(18-12)13(14,15)16/h3-4H,2,5-6,8H2,1H3.
What are the key properties of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 298.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 102846577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).