3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile

C18H18FN3O2 — CID 154756702

IUPAC3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C18H18FN3O2/c1-23-16-8-14(12-24-15-3-2-6-21-10-15)22(11-16)18-5-4-13(9-20)7-17(18)19/h2-7,10,14,16H,8,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyOGOPVEMCVZMFJF-GOEBONIOSA-N
MW327.36 g/mol
LogP2.77
Rot. Bonds5

About 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile

3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 154756702) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID154756702
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C18H18FN3O2/c1-23-16-8-14(12-24-15-3-2-6-21-10-15)22(11-16)18-5-4-13(9-20)7-17(18)19/h2-7,10,14,16H,8,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyOGOPVEMCVZMFJF-GOEBONIOSA-N
XLogP2.77
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 128978274
2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128978208
2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 128978159
3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54319796
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
(3R,5S)-1-methyl-5-(pyridin-3-yloxymethyl)pyrrolidin-3-ol;dihydrochloride
CID 18391712
(1S,3S,5S)-2-methyl-3-(pyridin-3-yloxymethyl)-2-azabicyclo[3.1.0]hexane
CID 125486372
4,6-dimethyl-2-[3-(pyridin-3-yloxymethyl)azetidin-1-yl]pyridine-3-carbonitrile
CID 154883434
4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 128978115
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile (CID 154756702) is 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile is CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is OGOPVEMCVZMFJF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-23-16-8-14(12-24-15-3-2-6-21-10-15)22(11-16)18-5-4-13(9-20)7-17(18)19/h2-7,10,14,16H,8,11-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile?
3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 154756702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).