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

C25H25FN2O3 — CID 166004204

IUPAC(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESCCc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C25H25FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,29H,2,11,13,15-16H2,1H3/t20-/m0/s1
InChIKeyGFZGCUCCXFTUGG-FQEVSTJZSA-N
MW420.48 g/mol
LogP4.16
Rot. Bonds7

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

(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (PubChem CID 166004204) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
PubChem CID166004204
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESCCc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C25H25FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,29H,2,11,13,15-16H2,1H3/t20-/m0/s1
InChIKeyGFZGCUCCXFTUGG-FQEVSTJZSA-N
XLogP4.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The IUPAC name of (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (CID 166004204) is (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is CCc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1.
What is the InChIKey of (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The InChIKey is GFZGCUCCXFTUGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,29H,2,11,13,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
(2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 166004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).