1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C17H20FN5O3S — CID 91630042

IUPAC1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)Cc3ccccc3F)C2)nn1
InChIInChI=1S/C17H20FN5O3S/c18-16-5-2-1-4-13(16)12-27(25,26)22-10-15(11-22)23-9-14(19-20-23)8-21-7-3-6-17(21)24/h1-2,4-5,9,15H,3,6-8,10-12H2
InChIKeyUXNGWVFFLULKDS-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.93
Rot. Bonds6

About 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91630042) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID91630042
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)Cc3ccccc3F)C2)nn1
InChIInChI=1S/C17H20FN5O3S/c18-16-5-2-1-4-13(16)12-27(25,26)22-10-15(11-22)23-9-14(19-20-23)8-21-7-3-6-17(21)24/h1-2,4-5,9,15H,3,6-8,10-12H2
InChIKeyUXNGWVFFLULKDS-UHFFFAOYSA-N
XLogP0.93
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91630042) is 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)Cc3ccccc3F)C2)nn1.
What is the InChIKey of 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is UXNGWVFFLULKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c18-16-5-2-1-4-13(16)12-27(25,26)22-10-15(11-22)23-9-14(19-20-23)8-21-7-3-6-17(21)24/h1-2,4-5,9,15H,3,6-8,10-12H2.
What are the key properties of 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 393.44 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91630042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).