3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile

C18H18FN3O — CID 100664156

IUPAC3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](OCc3ccncc3)C2)c(F)c1
InChIInChI=1S/C18H18FN3O/c19-18-9-15(10-20)1-2-16(18)11-22-8-5-17(12-22)23-13-14-3-6-21-7-4-14/h1-4,6-7,9,17H,5,8,11-13H2/t17-/m0/s1
InChIKeyIDVDSTQUFMNKLL-KRWDZBQOSA-N
MW311.36 g/mol
LogP2.88
Rot. Bonds5

About 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 100664156) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID100664156
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@H](OCc3ccncc3)C2)c(F)c1
InChIInChI=1S/C18H18FN3O/c19-18-9-15(10-20)1-2-16(18)11-22-8-5-17(12-22)23-13-14-3-6-21-7-4-14/h1-4,6-7,9,17H,5,8,11-13H2/t17-/m0/s1
InChIKeyIDVDSTQUFMNKLL-KRWDZBQOSA-N
XLogP2.88
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
6-[[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 154800261
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
1-(4-fluorophenyl)-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanol
CID 167793847
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile
CID 123921546
3-fluoro-4-[[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 155976045
3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile (CID 100664156) is 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@H](OCc3ccncc3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is IDVDSTQUFMNKLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-18-9-15(10-20)1-2-16(18)11-22-8-5-17(12-22)23-13-14-3-6-21-7-4-14/h1-4,6-7,9,17H,5,8,11-13H2/t17-/m0/s1.
What are the key properties of 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 100664156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).