[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

C24H24FN3O3 — CID 156814992

IUPAC[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H24FN3O3/c1-2-16-4-3-10-26-23(16)31-20-6-7-21(18(12-20)15-29)17-9-11-28(14-17)24(30)22-8-5-19(25)13-27-22/h3-8,10,12-13,17,29H,2,9,11,14-15H2,1H3
InChIKeyUDBVAXGFKQMLCA-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.09
Rot. Bonds6

About [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814992) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814992
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H24FN3O3/c1-2-16-4-3-10-26-23(16)31-20-6-7-21(18(12-20)15-29)17-9-11-28(14-17)24(30)22-8-5-19(25)13-27-22/h3-8,10,12-13,17,29H,2,9,11,14-15H2,1H3
InChIKeyUDBVAXGFKQMLCA-UHFFFAOYSA-N
XLogP4.09
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814992) is [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is CCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is UDBVAXGFKQMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-2-16-4-3-10-26-23(16)31-20-6-7-21(18(12-20)15-29)17-9-11-28(14-17)24(30)22-8-5-19(25)13-27-22/h3-8,10,12-13,17,29H,2,9,11,14-15H2,1H3.
What are the key properties of [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 421.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3-ethyl-2-pyridinyl)oxy]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).