[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone

C13H15F2N5O3 — CID 110203215

IUPAC[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2nccn2C)n1
InChIInChI=1S/C13H15F2N5O3/c1-19-4-3-16-10(19)12(21)20-7-13(14,15)5-8(20)11-17-9(6-22-2)18-23-11/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyAJXNHJZJXISWBM-QMMMGPOBSA-N
MW327.29 g/mol
LogP1.17
Rot. Bonds4

About [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone

[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 110203215) has the molecular formula C13H15F2N5O3 and a molecular weight of 327.29 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID110203215
Molecular FormulaC13H15F2N5O3
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2nccn2C)n1
InChIInChI=1S/C13H15F2N5O3/c1-19-4-3-16-10(19)12(21)20-7-13(14,15)5-8(20)11-17-9(6-22-2)18-23-11/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyAJXNHJZJXISWBM-QMMMGPOBSA-N
XLogP1.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 110203215) is [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone is COCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2nccn2C)n1.
What is the InChIKey of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is AJXNHJZJXISWBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F2N5O3/c1-19-4-3-16-10(19)12(21)20-7-13(14,15)5-8(20)11-17-9(6-22-2)18-23-11/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 327.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 110203215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).