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

C24H23FN2O3 — CID 156815171

IUPAC[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CO)c2)cc1
InChIInChI=1S/C24H23FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,20,28H,10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyHVHZNHHZYZFOKN-FQEVSTJZSA-N
MW406.46 g/mol
LogP3.91
Rot. Bonds6

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

[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone (PubChem CID 156815171) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone
PubChem CID156815171
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CO)c2)cc1
InChIInChI=1S/C24H23FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,20,28H,10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyHVHZNHHZYZFOKN-FQEVSTJZSA-N
XLogP3.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone (CID 156815171) is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4F)C3)c(CO)c2)cc1.
What is the InChIKey of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone?
The InChIKey is HVHZNHHZYZFOKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24/h2-9,11,13,20,28H,10,12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone?
[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone has a molecular weight of 406.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 156815171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).