[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone

C16H18F2N4O3 — CID 110203103

IUPAC[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccc2C)n1
InChIInChI=1S/C16H18F2N4O3/c1-10-4-3-6-19-13(10)15(23)22-9-16(17,18)8-11(22)14-20-12(21-25-14)5-7-24-2/h3-4,6,11H,5,7-9H2,1-2H3/t11-/m0/s1
InChIKeyYYKZKUSDPWDYDN-NSHDSACASA-N
MW352.34 g/mol
LogP2.18
Rot. Bonds5

About [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone

[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 110203103) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID110203103
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccc2C)n1
InChIInChI=1S/C16H18F2N4O3/c1-10-4-3-6-19-13(10)15(23)22-9-16(17,18)8-11(22)14-20-12(21-25-14)5-7-24-2/h3-4,6,11H,5,7-9H2,1-2H3/t11-/m0/s1
InChIKeyYYKZKUSDPWDYDN-NSHDSACASA-N
XLogP2.18
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 110203103) is [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone is COCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccc2C)n1.
What is the InChIKey of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is YYKZKUSDPWDYDN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-10-4-3-6-19-13(10)15(23)22-9-16(17,18)8-11(22)14-20-12(21-25-14)5-7-24-2/h3-4,6,11H,5,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone?
[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 352.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 110203103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).