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

C23H25FN6O3 — CID 134611802

IUPAC[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1
InChIInChI=1S/C23H25FN6O3/c1-2-32-21-15(7-4-11-25-21)20-27-22(33-29-20)18-9-5-13-30(18)23(31)14-6-3-8-16(24)19(14)17-10-12-26-28-17/h3-4,6-8,11,17-18,26,28H,2,5,9-10,12-13H2,1H3/t17?,18-/m0/s1
InChIKeyTZQUQDUVILDWCA-ZVAWYAOSSA-N
MW452.49 g/mol
LogP3.19
Rot. Bonds6

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

[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone (PubChem CID 134611802) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
PubChem CID134611802
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1
InChIInChI=1S/C23H25FN6O3/c1-2-32-21-15(7-4-11-25-21)20-27-22(33-29-20)18-9-5-13-30(18)23(31)14-6-3-8-16(24)19(14)17-10-12-26-28-17/h3-4,6-8,11,17-18,26,28H,2,5,9-10,12-13H2,1H3/t17?,18-/m0/s1
InChIKeyTZQUQDUVILDWCA-ZVAWYAOSSA-N
XLogP3.19
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone (CID 134611802) is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-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-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone is CCOc1ncccc1-c1noc([C@@H]2CCCN2C(=O)c2cccc(F)c2C2CCNN2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
The InChIKey is TZQUQDUVILDWCA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-2-32-21-15(7-4-11-25-21)20-27-22(33-29-20)18-9-5-13-30(18)23(31)14-6-3-8-16(24)19(14)17-10-12-26-28-17/h3-4,6-8,11,17-18,26,28H,2,5,9-10,12-13H2,1H3/t17?,18-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone?
[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone has a molecular weight of 452.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-fluoro-2-pyrazolidin-3-ylphenyl)methanone is sourced from PubChem (CID 134611802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).