3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile

C22H26FN3O — CID 175820952

IUPAC3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile
SMILESCCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2cnccc2C#N)C1
InChIInChI=1S/C22H26FN3O/c1-2-27-17-22(9-7-18-3-5-21(23)6-4-18)10-12-26(16-22)15-20-14-25-11-8-19(20)13-24/h3-6,8,11,14H,2,7,9-10,12,15-17H2,1H3/t22-/m1/s1
InChIKeyDRBPYDXWLYRLIE-JOCHJYFZSA-N
MW367.47 g/mol
LogP3.95
Rot. Bonds8

About 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile

3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile (PubChem CID 175820952) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile
PubChem CID175820952
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile
SMILESCCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2cnccc2C#N)C1
InChIInChI=1S/C22H26FN3O/c1-2-27-17-22(9-7-18-3-5-21(23)6-4-18)10-12-26(16-22)15-20-14-25-11-8-19(20)13-24/h3-6,8,11,14H,2,7,9-10,12,15-17H2,1H3/t22-/m1/s1
InChIKeyDRBPYDXWLYRLIE-JOCHJYFZSA-N
XLogP3.95
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-3-(ethoxymethyl)-3-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine
CID 166506565
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidine
CID 162430350
N-[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]pyridin-3-amine
CID 162430318
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322514
2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
CID 172512526
N-[4-[[4-(ethoxymethyl)-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenyl]acetamide
CID 135323023
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
4-[[(3R)-3-(ethoxymethyl)-3-[2-(5-methylthiophen-2-yl)ethyl]pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 135323006
ethane;N-[[(3R)-3-(ethoxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-methylaniline
CID 142429980
2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole
CID 135322739

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile (CID 175820952) is 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile is CCOC[C@]1(CCc2ccc(F)cc2)CCN(Cc2cnccc2C#N)C1.
What is the InChIKey of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile?
The InChIKey is DRBPYDXWLYRLIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-2-27-17-22(9-7-18-3-5-21(23)6-4-18)10-12-26(16-22)15-20-14-25-11-8-19(20)13-24/h3-6,8,11,14H,2,7,9-10,12,15-17H2,1H3/t22-/m1/s1.
What are the key properties of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile?
3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile has a molecular weight of 367.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 175820952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).