5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile

C17H16FN3O — CID 97236443

IUPAC5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CC[C@@H](Oc2ccncc2)C1
InChIInChI=1S/C17H16FN3O/c18-15-2-1-13(14(9-15)10-19)11-21-8-5-17(12-21)22-16-3-6-20-7-4-16/h1-4,6-7,9,17H,5,8,11-12H2/t17-/m1/s1
InChIKeyAFSOWPPIURTCGE-QGZVFWFLSA-N
MW297.33 g/mol
LogP2.75
Rot. Bonds4

About 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 97236443) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID97236443
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CC[C@@H](Oc2ccncc2)C1
InChIInChI=1S/C17H16FN3O/c18-15-2-1-13(14(9-15)10-19)11-21-8-5-17(12-21)22-16-3-6-20-7-4-16/h1-4,6-7,9,17H,5,8,11-12H2/t17-/m1/s1
InChIKeyAFSOWPPIURTCGE-QGZVFWFLSA-N
XLogP2.75
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 100664156
5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 86771061
4-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]oxypyridine
CID 97236462
2-[[3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 71928385
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
2-(3-pyridin-4-yloxypyrrolidin-1-yl)acetamide
CID 175996413
2-(2,4-difluorophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255916
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile (CID 97236443) is 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1CN1CC[C@@H](Oc2ccncc2)C1.
What is the InChIKey of 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is AFSOWPPIURTCGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-15-2-1-13(14(9-15)10-19)11-21-8-5-17(12-21)22-16-3-6-20-7-4-16/h1-4,6-7,9,17H,5,8,11-12H2/t17-/m1/s1.
What are the key properties of 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 297.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97236443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).