[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate

C20H20F2N2O3 — CID 38729028

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H20F2N2O3/c21-15-6-7-17(22)16(11-15)18(25)13-27-20(26)14-5-8-19(23-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2
InChIKeyGSTZLQPPIPMVOM-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.78
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate (PubChem CID 38729028) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate
PubChem CID38729028
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H20F2N2O3/c21-15-6-7-17(22)16(11-15)18(25)13-27-20(26)14-5-8-19(23-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2
InChIKeyGSTZLQPPIPMVOM-UHFFFAOYSA-N
XLogP3.78
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate with MolForge

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Related Compounds

6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 18140190
[4-(2,4-difluorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 166339714
6-(azepan-1-yl)-N-[2-(4-fluorophenoxy)ethyl]pyridine-3-carboxamide
CID 37360268
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
[6-(azepan-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109159681
[6-(azepan-1-yl)-3-pyridinyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 112818698
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743568

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate (CID 38729028) is [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate is O=C(OCC(=O)c1cc(F)ccc1F)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate?
The InChIKey is GSTZLQPPIPMVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-6-7-17(22)16(11-15)18(25)13-27-20(26)14-5-8-19(23-12-14)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 38729028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).