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

C22H29FN2OS — CID 135322778

IUPAC5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
SMILESCCOC[C@]1(CCc2ccc(F)s2)CCN(C2(c3ccc(C)nc3)CC2)C1
InChIInChI=1S/C22H29FN2OS/c1-3-26-16-21(9-8-19-6-7-20(23)27-19)12-13-25(15-21)22(10-11-22)18-5-4-17(2)24-14-18/h4-7,14H,3,8-13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyUOXITWXNGYTIQJ-OAQYLSRUSA-N
MW388.55 g/mol
LogP4.94
Rot. Bonds8

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

5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine (PubChem CID 135322778) has the molecular formula C22H29FN2OS and a molecular weight of 388.55 g/mol. Its IUPAC name is 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
PubChem CID135322778
Molecular FormulaC22H29FN2OS
Molecular Weight388.55 g/mol
Exact Mass388.20
IUPAC Name5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine
SMILESCCOC[C@]1(CCc2ccc(F)s2)CCN(C2(c3ccc(C)nc3)CC2)C1
InChIInChI=1S/C22H29FN2OS/c1-3-26-16-21(9-8-19-6-7-20(23)27-19)12-13-25(15-21)22(10-11-22)18-5-4-17(2)24-14-18/h4-7,14H,3,8-13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyUOXITWXNGYTIQJ-OAQYLSRUSA-N
XLogP4.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine?
The IUPAC name of 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine (CID 135322778) is 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine.
What is the SMILES notation for 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine?
The canonical SMILES for 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine is CCOC[C@]1(CCc2ccc(F)s2)CCN(C2(c3ccc(C)nc3)CC2)C1.
What is the InChIKey of 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine?
The InChIKey is UOXITWXNGYTIQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29FN2OS/c1-3-26-16-21(9-8-19-6-7-20(23)27-19)12-13-25(15-21)22(10-11-22)18-5-4-17(2)24-14-18/h4-7,14H,3,8-13,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine?
5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine has a molecular weight of 388.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]cyclopropyl]-2-methylpyridine is sourced from PubChem (CID 135322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).