ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

C15H17F3N4O2 — CID 2747102

IUPACethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F
InChIInChI=1S/C15H17F3N4O2/c1-2-24-14(23)11-8-10(9-19)13(21-12(11)15(16,17)18)22-6-3-4-20-5-7-22/h8,20H,2-7H2,1H3
InChIKeyLMERAXUOVUHKGC-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.95
Rot. Bonds3

About ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2747102) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2747102
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Nameethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F
InChIInChI=1S/C15H17F3N4O2/c1-2-24-14(23)11-8-10(9-19)13(21-12(11)15(16,17)18)22-6-3-4-20-5-7-22/h8,20H,2-7H2,1H3
InChIKeyLMERAXUOVUHKGC-UHFFFAOYSA-N
XLogP1.95
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-cyano-6-[(3R)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129395444
ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752270
ethyl 5-cyano-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752131
ethyl 5-cyano-6-[4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 137249775
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794679
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158406625
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
CID 68822583
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2747102) is ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LMERAXUOVUHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-2-24-14(23)11-8-10(9-19)13(21-12(11)15(16,17)18)22-6-3-4-20-5-7-22/h8,20H,2-7H2,1H3.
What are the key properties of ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(1,4-diazepan-1-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).