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

C24H25FN2O3 — CID 156814393

IUPAC[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol
SMILESCc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C24H25FN2O3/c1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3/t19-,23?/m0/s1
InChIKeyWGQIXUBTWVVARU-HSTJUUNISA-N
MW408.47 g/mol
LogP3.76
Rot. Bonds6

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

[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol (PubChem CID 156814393) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol
PubChem CID156814393
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol
SMILESCc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C24H25FN2O3/c1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3/t19-,23?/m0/s1
InChIKeyWGQIXUBTWVVARU-HSTJUUNISA-N
XLogP3.76
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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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]-(2-methylphenyl)methanol?
The IUPAC name of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol (CID 156814393) is [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol.
What is the SMILES notation for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol?
The canonical SMILES for [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol is Cc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CO)c1.
What is the InChIKey of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol?
The InChIKey is WGQIXUBTWVVARU-HSTJUUNISA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3/t19-,23?/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol?
[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(2-methylphenyl)methanol has a molecular weight of 408.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 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]-(2-methylphenyl)methanol is sourced from PubChem (CID 156814393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).