2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine

C26H30FN3O — CID 172512526

IUPAC2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
SMILESCCOCC1(CCc2ccc(F)cc2)CCN(C(c2ccccn2)c2ccccn2)C1
InChIInChI=1S/C26H30FN3O/c1-2-31-20-26(14-13-21-9-11-22(27)12-10-21)15-18-30(19-26)25(23-7-3-5-16-28-23)24-8-4-6-17-29-24/h3-12,16-17,25H,2,13-15,18-20H2,1H3
InChIKeyGIZSKMYOYAMNJF-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.07
Rot. Bonds9

About 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine

2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine (PubChem CID 172512526) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine.

Molecular Properties

Compound Name2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
PubChem CID172512526
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
SMILESCCOCC1(CCc2ccc(F)cc2)CCN(C(c2ccccn2)c2ccccn2)C1
InChIInChI=1S/C26H30FN3O/c1-2-31-20-26(14-13-21-9-11-22(27)12-10-21)15-18-30(19-26)25(23-7-3-5-16-28-23)24-8-4-6-17-29-24/h3-12,16-17,25H,2,13-15,18-20H2,1H3
InChIKeyGIZSKMYOYAMNJF-UHFFFAOYSA-N
XLogP5.07
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]pyridin-3-amine
CID 162430318
3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidine
CID 162430350
3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile
CID 175820952
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methylsulfonylphenyl)butan-2-yl]-3-(phenylmethoxymethyl)pyrrolidine
CID 172512699
4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
CID 140909132
5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
CID 135322778
3-[[3-(ethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322514
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol
CID 162430253
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-(1-pyridin-2-ylethyl)-2,3-dihydroindole
CID 22038027

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine?
The IUPAC name of 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine (CID 172512526) is 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine.
What is the SMILES notation for 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine?
The canonical SMILES for 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine is CCOCC1(CCc2ccc(F)cc2)CCN(C(c2ccccn2)c2ccccn2)C1.
What is the InChIKey of 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine?
The InChIKey is GIZSKMYOYAMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c1-2-31-20-26(14-13-21-9-11-22(27)12-10-21)15-18-30(19-26)25(23-7-3-5-16-28-23)24-8-4-6-17-29-24/h3-12,16-17,25H,2,13-15,18-20H2,1H3.
What are the key properties of 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine?
2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine has a molecular weight of 419.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine is sourced from PubChem (CID 172512526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).