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

C25H24F2N2O3 — CID 156814751

IUPAC[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H24F2N2O3/c1-15(31)23-11-19(26)3-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-4-20(27)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3
InChIKeyQPIMPLXBRNZKMK-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.20
Rot. Bonds5

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

[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814751) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814751
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Name[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H24F2N2O3/c1-15(31)23-11-19(26)3-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-4-20(27)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3
InChIKeyQPIMPLXBRNZKMK-UHFFFAOYSA-N
XLogP4.20
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814751) is [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is CC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is QPIMPLXBRNZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c1-15(31)23-11-19(26)3-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-4-20(27)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3.
What are the key properties of [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 438.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).