[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone

C13H13F2N5O2 — CID 110203235

IUPAC[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccn2)n1
InChIInChI=1S/C13H13F2N5O2/c1-2-9-18-11(22-19-9)8-6-13(14,15)7-20(8)12(21)10-16-4-3-5-17-10/h3-5,8H,2,6-7H2,1H3/t8-/m0/s1
InChIKeyNLLZNJSMWYMYLV-QMMMGPOBSA-N
MW309.28 g/mol
LogP1.64
Rot. Bonds3

About [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone

[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 110203235) has the molecular formula C13H13F2N5O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID110203235
Molecular FormulaC13H13F2N5O2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccn2)n1
InChIInChI=1S/C13H13F2N5O2/c1-2-9-18-11(22-19-9)8-6-13(14,15)7-20(8)12(21)10-16-4-3-5-17-10/h3-5,8H,2,6-7H2,1H3/t8-/m0/s1
InChIKeyNLLZNJSMWYMYLV-QMMMGPOBSA-N
XLogP1.64
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US11066396, Example 11
CID 132258075
2-[5-(4,4-Difluoropyrrolidin-2-YL)-1,2,4-oxadiazol-3-YL]pyrimidine
CID 110203262
5-[5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783733
5-[5-[(2S)-1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783741
4-[2-(3-Cyclopropyl-1,2,4-oxadiazol-5-YL)-4,4-difluoropyrrolidine-1-carbonyl]pyrimidine
CID 110203200
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 110203203
1-[2-(3-Ethyl-1,2,4-oxadiazol-5-YL)-4,4-difluoropyrrolidin-1-YL]-3-(1H-pyrazol-1-YL)propan-1-one
CID 110203247
2-{5-[1-(Cyclopent-3-ene-1-carbonyl)-4,4-difluoropyrrolidin-2-YL]-1,2,4-oxadiazol-3-YL}pyrimidine
CID 124050853
2-[5-(1-Cyclopropanecarbonyl-4,4-difluoropyrrolidin-2-YL)-1,2,4-oxadiazol-3-YL]pyrimidine
CID 124050855
3-Methyl-5-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-2-yl]-1,2,4-oxadiazole
CID 132258078
1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 110203109
1-[(2S)-4,4-difluoro-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 110203208

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone (CID 110203235) is [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone is CCc1noc([C@@H]2CC(F)(F)CN2C(=O)c2ncccn2)n1.
What is the InChIKey of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is NLLZNJSMWYMYLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F2N5O2/c1-2-9-18-11(22-19-9)8-6-13(14,15)7-20(8)12(21)10-16-4-3-5-17-10/h3-5,8H,2,6-7H2,1H3/t8-/m0/s1.
What are the key properties of [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 309.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 110203235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).