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

C14H13F2N5O2 — CID 110203203

IUPAC[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C14H13F2N5O2/c15-14(16)6-9(12-19-10(20-23-12)8-2-3-8)21(7-14)13(22)11-17-4-1-5-18-11/h1,4-5,8-9H,2-3,6-7H2/t9-/m0/s1
InChIKeyAIXJRRDTDOTMRZ-VIFPVBQESA-N
MW321.29 g/mol
LogP1.96
Rot. Bonds3

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

[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 110203203) has the molecular formula C14H13F2N5O2 and a molecular weight of 321.29 g/mol. Its IUPAC name is [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID110203203
Molecular FormulaC14H13F2N5O2
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C14H13F2N5O2/c15-14(16)6-9(12-19-10(20-23-12)8-2-3-8)21(7-14)13(22)11-17-4-1-5-18-11/h1,4-5,8-9H,2-3,6-7H2/t9-/m0/s1
InChIKeyAIXJRRDTDOTMRZ-VIFPVBQESA-N
XLogP1.96
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone (CID 110203203) is [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1.
What is the InChIKey of [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is AIXJRRDTDOTMRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F2N5O2/c15-14(16)6-9(12-19-10(20-23-12)8-2-3-8)21(7-14)13(22)11-17-4-1-5-18-11/h1,4-5,8-9H,2-3,6-7H2/t9-/m0/s1.
What are the key properties of [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 321.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 110203203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).