[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium

C20H24F3N4O5S+ — CID 90203588

IUPAC[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium
SMILESCc1nc(C(C)(CS(C)(=O)=O)[N+](=O)C(=O)c2cc([C@H](C)C(F)(F)F)c(C3CCC3)cn2)no1
InChIInChI=1S/C20H24F3N4O5S/c1-11(20(21,22)23)14-8-16(24-9-15(14)13-6-5-7-13)17(28)27(29)19(3,10-33(4,30)31)18-25-12(2)32-26-18/h8-9,11,13H,5-7,10H2,1-4H3/q+1/t11-,19?/m0/s1
InChIKeyQLNZJZKTOCRPGA-IFGYVTRGSA-N
MW489.50 g/mol
LogP3.59
Rot. Bonds7

About [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium

[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium (PubChem CID 90203588) has the molecular formula C20H24F3N4O5S+ and a molecular weight of 489.50 g/mol. Its IUPAC name is [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium.

Molecular Properties

Compound Name[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium
PubChem CID90203588
Molecular FormulaC20H24F3N4O5S+
Molecular Weight489.50 g/mol
Exact Mass489.14
IUPAC Name[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium
SMILESCc1nc(C(C)(CS(C)(=O)=O)[N+](=O)C(=O)c2cc([C@H](C)C(F)(F)F)c(C3CCC3)cn2)no1
InChIInChI=1S/C20H24F3N4O5S/c1-11(20(21,22)23)14-8-16(24-9-15(14)13-6-5-7-13)17(28)27(29)19(3,10-33(4,30)31)18-25-12(2)32-26-18/h8-9,11,13H,5-7,10H2,1-4H3/q+1/t11-,19?/m0/s1
InChIKeyQLNZJZKTOCRPGA-IFGYVTRGSA-N
XLogP3.59
TPSA123.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium?
The IUPAC name of [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium (CID 90203588) is [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium.
What is the SMILES notation for [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium?
The canonical SMILES for [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium is Cc1nc(C(C)(CS(C)(=O)=O)[N+](=O)C(=O)c2cc([C@H](C)C(F)(F)F)c(C3CCC3)cn2)no1.
What is the InChIKey of [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium?
The InChIKey is QLNZJZKTOCRPGA-IFGYVTRGSA-N. The full InChI is InChI=1S/C20H24F3N4O5S/c1-11(20(21,22)23)14-8-16(24-9-15(14)13-6-5-7-13)17(28)27(29)19(3,10-33(4,30)31)18-25-12(2)32-26-18/h8-9,11,13H,5-7,10H2,1-4H3/q+1/t11-,19?/m0/s1.
What are the key properties of [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium?
[5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium has a molecular weight of 489.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclobutyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carbonyl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-oxoazanium is sourced from PubChem (CID 90203588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).