(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol

C23H21FN2O3 — CID 170511347

IUPAC(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc(-c3ccnc(-c4ccc5c(c4)OCO5)c3)c2)C[C@H]1F
InChIInChI=1S/C23H21FN2O3/c24-19-12-26(13-21(19)27)11-15-2-1-3-16(8-15)17-6-7-25-20(9-17)18-4-5-22-23(10-18)29-14-28-22/h1-10,19,21,27H,11-14H2/t19-,21-/m1/s1
InChIKeyFWMNZHPREWERIY-TZIWHRDSSA-N
MW392.43 g/mol
LogP3.66
Rot. Bonds4

About (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol

(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol (PubChem CID 170511347) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol
PubChem CID170511347
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc(-c3ccnc(-c4ccc5c(c4)OCO5)c3)c2)C[C@H]1F
InChIInChI=1S/C23H21FN2O3/c24-19-12-26(13-21(19)27)11-15-2-1-3-16(8-15)17-6-7-25-20(9-17)18-4-5-22-23(10-18)29-14-28-22/h1-10,19,21,27H,11-14H2/t19-,21-/m1/s1
InChIKeyFWMNZHPREWERIY-TZIWHRDSSA-N
XLogP3.66
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol (CID 170511347) is (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol is O[C@@H]1CN(Cc2cccc(-c3ccnc(-c4ccc5c(c4)OCO5)c3)c2)C[C@H]1F.
What is the InChIKey of (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is FWMNZHPREWERIY-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H21FN2O3/c24-19-12-26(13-21(19)27)11-15-2-1-3-16(8-15)17-6-7-25-20(9-17)18-4-5-22-23(10-18)29-14-28-22/h1-10,19,21,27H,11-14H2/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 392.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[3-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]phenyl]methyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 170511347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).