5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C23H33FN2S — CID 162430524

IUPAC5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(C)(C)C)C2)cn1
InChIInChI=1S/C23H33FN2S/c1-17-7-8-18(15-25-17)22(5,6)26-14-13-23(16-26,21(2,3)4)12-11-19-9-10-20(24)27-19/h7-10,15H,11-14,16H2,1-6H3
InChIKeyQSALVXMVOBOLTN-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.20
Rot. Bonds5

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

5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 162430524) has the molecular formula C23H33FN2S and a molecular weight of 388.60 g/mol. Its IUPAC name is 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID162430524
Molecular FormulaC23H33FN2S
Molecular Weight388.60 g/mol
Exact Mass388.23
IUPAC Name5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(C)(C)C)C2)cn1
InChIInChI=1S/C23H33FN2S/c1-17-7-8-18(15-25-17)22(5,6)26-14-13-23(16-26,21(2,3)4)12-11-19-9-10-20(24)27-19/h7-10,15H,11-14,16H2,1-6H3
InChIKeyQSALVXMVOBOLTN-UHFFFAOYSA-N
XLogP6.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 162430524) is 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(C)(C)C)C2)cn1.
What is the InChIKey of 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is QSALVXMVOBOLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2S/c1-17-7-8-18(15-25-17)22(5,6)26-14-13-23(16-26,21(2,3)4)12-11-19-9-10-20(24)27-19/h7-10,15H,11-14,16H2,1-6H3.
What are the key properties of 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 388.60 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 162430524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).