5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C22H31FN2OS — CID 135322781

IUPAC5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCOC[C@]1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C22H31FN2OS/c1-5-26-16-22(11-10-19-8-9-20(23)27-19)12-13-25(15-22)21(3,4)18-7-6-17(2)24-14-18/h6-9,14H,5,10-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyCBWYDKWMDYREPR-JOCHJYFZSA-N
MW390.57 g/mol
LogP5.19
Rot. Bonds8

About 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 135322781) has the molecular formula C22H31FN2OS and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID135322781
Molecular FormulaC22H31FN2OS
Molecular Weight390.57 g/mol
Exact Mass390.21
IUPAC Name5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCOC[C@]1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C22H31FN2OS/c1-5-26-16-22(11-10-19-8-9-20(23)27-19)12-13-25(15-22)21(3,4)18-7-6-17(2)24-14-18/h6-9,14H,5,10-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyCBWYDKWMDYREPR-JOCHJYFZSA-N
XLogP5.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 135322781) is 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is CCOC[C@]1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is CBWYDKWMDYREPR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31FN2OS/c1-5-26-16-22(11-10-19-8-9-20(23)27-19)12-13-25(15-22)21(3,4)18-7-6-17(2)24-14-18/h6-9,14H,5,10-13,15-16H2,1-4H3/t22-/m1/s1.
What are the key properties of 5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 390.57 g/mol, XLogP of 5.19, 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-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 135322781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).