[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone

C24H26FN5O3 — CID 134611804

IUPAC[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCCOc1ccccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1
InChIInChI=1S/C24H26FN5O3/c1-2-32-20-11-4-3-7-15(20)22-27-23(33-29-22)19-10-6-14-30(19)24(31)16-8-5-9-17(25)21(16)18-12-13-26-28-18/h3-5,7-9,11,18-19,26,28H,2,6,10,12-14H2,1H3/t18?,19-/m0/s1
InChIKeyIUXNLPQOMAVWNZ-GGYWPGCISA-N
MW451.50 g/mol
LogP3.79
Rot. Bonds6

About [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone

[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone (PubChem CID 134611804) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
PubChem CID134611804
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCCOc1ccccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1
InChIInChI=1S/C24H26FN5O3/c1-2-32-20-11-4-3-7-15(20)22-27-23(33-29-22)19-10-6-14-30(19)24(31)16-8-5-9-17(25)21(16)18-12-13-26-28-18/h3-5,7-9,11,18-19,26,28H,2,6,10,12-14H2,1H3/t18?,19-/m0/s1
InChIKeyIUXNLPQOMAVWNZ-GGYWPGCISA-N
XLogP3.79
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone (CID 134611804) is [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone is CCOc1ccccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The InChIKey is IUXNLPQOMAVWNZ-GGYWPGCISA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-2-32-20-11-4-3-7-15(20)22-27-23(33-29-22)19-10-6-14-30(19)24(31)16-8-5-9-17(25)21(16)18-12-13-26-28-18/h3-5,7-9,11,18-19,26,28H,2,6,10,12-14H2,1H3/t18?,19-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
[(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone has a molecular weight of 451.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone is sourced from PubChem (CID 134611804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).