[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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Related Compounds

US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
(2R)-1,1,1-trifluoro-3-[3-(2-propan-2-yloxy-4-pyridinyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014038
US9714221, Example 108
CID 130232786
US11149031, Example 252
CID 134520906
US11149031, Example 237
CID 134520953
US11149031, Example 249
CID 134521099
US11149031, Example 241
CID 134521125
US11149031, Example 242
CID 134524406
US9714221, Example 109
CID 137194219
(3R)-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]pyrrolidin-3-ol
CID 166635513
1,1,1-Trifluoro-3-[(3-phenoxyphenyl)[3-(1-methyl-2-pyrrolyl)benzyl]amino]-2-propanol
CID 23506031

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).