2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone

C17H18FN3O2 — CID 53185368

IUPAC2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(Nc2cccnc2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-3-5-16(6-4-13)23-12-17(22)21-9-7-15(11-21)20-14-2-1-8-19-10-14/h1-6,8,10,15,20H,7,9,11-12H2
InChIKeyKARWTKAQZDFKKU-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.31
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 53185368) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID53185368
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(Nc2cccnc2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-3-5-16(6-4-13)23-12-17(22)21-9-7-15(11-21)20-14-2-1-8-19-10-14/h1-6,8,10,15,20H,7,9,11-12H2
InChIKeyKARWTKAQZDFKKU-UHFFFAOYSA-N
XLogP2.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone (CID 53185368) is 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCC(Nc2cccnc2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is KARWTKAQZDFKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-3-5-16(6-4-13)23-12-17(22)21-9-7-15(11-21)20-14-2-1-8-19-10-14/h1-6,8,10,15,20H,7,9,11-12H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 315.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 53185368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).