[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

C18H16F2N2O3 — CID 43056440

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1N1CCCC1)c1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O3/c19-12-5-6-15(20)14(10-12)16(23)11-25-18(24)13-4-3-7-21-17(13)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2
InChIKeyYRCCXEODDGJZGY-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.00
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 43056440) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID43056440
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1N1CCCC1)c1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O3/c19-12-5-6-15(20)14(10-12)16(23)11-25-18(24)13-4-3-7-21-17(13)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2
InChIKeyYRCCXEODDGJZGY-UHFFFAOYSA-N
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
CID 47082849
[2-(2,5-difluorophenyl)-2-oxoethyl] 6-(azepan-1-yl)pyridine-3-carboxylate
CID 38729028
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 18157997
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9381176
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
2-(azepan-1-yl)-N-(2,5-difluorophenyl)pyridine-3-carboxamide
CID 84576375
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55382049
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441306
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
cyclohexylmethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55527421

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 43056440) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is O=C(COC(=O)c1cccnc1N1CCCC1)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is YRCCXEODDGJZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c19-12-5-6-15(20)14(10-12)16(23)11-25-18(24)13-4-3-7-21-17(13)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 3.00, 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] 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 43056440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).