3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide

C23H22FN3O2 — CID 134819949

IUPAC3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c([18F])c1
InChIInChI=1S/C23H22FN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1/i24-1
InChIKeyDRGHCUTTXWIERB-GSTQIRBVSA-N
MW390.45 g/mol
LogP4.45
Rot. Bonds6

About 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide

3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide (PubChem CID 134819949) has the molecular formula C23H22FN3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide.

Molecular Properties

Compound Name3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
PubChem CID134819949
Molecular FormulaC23H22FN3O2
Molecular Weight390.45 g/mol
Exact Mass390.17
IUPAC Name3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c([18F])c1
InChIInChI=1S/C23H22FN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1/i24-1
InChIKeyDRGHCUTTXWIERB-GSTQIRBVSA-N
XLogP4.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide with MolForge

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Related Compounds

1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
CID 170198381
4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
CID 134540621
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
[4-fluoro-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 43576029
4-oxo-2-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1H-quinoline-6-carboxamide
CID 97153225
4-[4-[[(2R)-2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807196
6-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154797524
1-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768294
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796

Frequently Asked Questions

What is the IUPAC name of 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide?
The IUPAC name of 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide (CID 134819949) is 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide.
What is the SMILES notation for 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide?
The canonical SMILES for 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide is NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c([18F])c1.
What is the InChIKey of 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide?
The InChIKey is DRGHCUTTXWIERB-GSTQIRBVSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1/i24-1.
What are the key properties of 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide?
3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide has a molecular weight of 390.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide is sourced from PubChem (CID 134819949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).