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

C17H17F2N3O2 — CID 53185410

IUPAC2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)c(F)c1)N1CCC(Nc2cccnc2)C1
InChIInChI=1S/C17H17F2N3O2/c18-15-4-3-14(8-16(15)19)24-11-17(23)22-7-5-13(10-22)21-12-2-1-6-20-9-12/h1-4,6,8-9,13,21H,5,7,10-11H2
InChIKeyJFGHHGHPYXIQSO-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.45
Rot. Bonds5

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

2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 53185410) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID53185410
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)c(F)c1)N1CCC(Nc2cccnc2)C1
InChIInChI=1S/C17H17F2N3O2/c18-15-4-3-14(8-16(15)19)24-11-17(23)22-7-5-13(10-22)21-12-2-1-6-20-9-12/h1-4,6,8-9,13,21H,5,7,10-11H2
InChIKeyJFGHHGHPYXIQSO-UHFFFAOYSA-N
XLogP2.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone (CID 53185410) is 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(F)c(F)c1)N1CCC(Nc2cccnc2)C1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is JFGHHGHPYXIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-15-4-3-14(8-16(15)19)24-11-17(23)22-7-5-13(10-22)21-12-2-1-6-20-9-12/h1-4,6,8-9,13,21H,5,7,10-11H2.
What are the key properties of 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone?
2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 333.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-1-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 53185410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).