5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C21H28F2N2OS — CID 175820731

IUPAC5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CC[C@@](CCc3cccs3)(COC(F)F)C2)cn1
InChIInChI=1S/C21H28F2N2OS/c1-16-6-7-17(13-24-16)20(2,3)25-11-10-21(14-25,15-26-19(22)23)9-8-18-5-4-12-27-18/h4-7,12-13,19H,8-11,14-15H2,1-3H3/t21-/m1/s1
InChIKeyOEDIARVERSHOSN-OAQYLSRUSA-N
MW394.53 g/mol
LogP5.25
Rot. Bonds8

About 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 175820731) has the molecular formula C21H28F2N2OS and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID175820731
Molecular FormulaC21H28F2N2OS
Molecular Weight394.53 g/mol
Exact Mass394.19
IUPAC Name5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CC[C@@](CCc3cccs3)(COC(F)F)C2)cn1
InChIInChI=1S/C21H28F2N2OS/c1-16-6-7-17(13-24-16)20(2,3)25-11-10-21(14-25,15-26-19(22)23)9-8-18-5-4-12-27-18/h4-7,12-13,19H,8-11,14-15H2,1-3H3/t21-/m1/s1
InChIKeyOEDIARVERSHOSN-OAQYLSRUSA-N
XLogP5.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166506710
5-[2-[(3R)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322784
(2R)-2-ethoxy-2-[1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]ethanamine
CID 175820792
2-methyl-5-[2-[(3S)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]pyridine
CID 175845814
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 166506707
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
5-[2-[(3S)-3-(methoxymethyl)-3-[2-(5-methylthiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166506655
[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methanamine;formamide
CID 162430353
5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430520
N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
CID 166924536
5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166571768
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 175820731) is 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is Cc1ccc(C(C)(C)N2CC[C@@](CCc3cccs3)(COC(F)F)C2)cn1.
What is the InChIKey of 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is OEDIARVERSHOSN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28F2N2OS/c1-16-6-7-17(13-24-16)20(2,3)25-11-10-21(14-25,15-26-19(22)23)9-8-18-5-4-12-27-18/h4-7,12-13,19H,8-11,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 394.53 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 175820731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).