(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

C15H20F2N4O2 — CID 164631300

IUPAC(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC(CC(F)F)C2)[C@H]1c1nccn1C
InChIInChI=1S/C15H20F2N4O2/c1-19-4-3-18-14(19)13-10(6-12(22)20(13)2)15(23)21-7-9(8-21)5-11(16)17/h3-4,9-11,13H,5-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyYNRAIVUJVAHLFD-GWCFXTLKSA-N
MW326.35 g/mol
LogP1.05
Rot. Bonds4

About (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (PubChem CID 164631300) has the molecular formula C15H20F2N4O2 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
PubChem CID164631300
Molecular FormulaC15H20F2N4O2
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@H](C(=O)N2CC(CC(F)F)C2)[C@H]1c1nccn1C
InChIInChI=1S/C15H20F2N4O2/c1-19-4-3-18-14(19)13-10(6-12(22)20(13)2)15(23)21-7-9(8-21)5-11(16)17/h3-4,9-11,13H,5-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyYNRAIVUJVAHLFD-GWCFXTLKSA-N
XLogP1.05
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (CID 164631300) is (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is CN1C(=O)C[C@H](C(=O)N2CC(CC(F)F)C2)[C@H]1c1nccn1C.
What is the InChIKey of (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is YNRAIVUJVAHLFD-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20F2N4O2/c1-19-4-3-18-14(19)13-10(6-12(22)20(13)2)15(23)21-7-9(8-21)5-11(16)17/h3-4,9-11,13H,5-8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
(4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 326.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[3-(2,2-difluoroethyl)azetidine-1-carbonyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 164631300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).