2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide

C22H24F3N5O5S — CID 146225600

IUPAC2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2
InChIInChI=1S/C22H24F3N5O5S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32)
InChIKeyYHOLNHZZTWVUBP-UHFFFAOYSA-N
MW527.53 g/mol
LogP2.06
Rot. Bonds5

About 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide

2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide (PubChem CID 146225600) has the molecular formula C22H24F3N5O5S and a molecular weight of 527.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
PubChem CID146225600
Molecular FormulaC22H24F3N5O5S
Molecular Weight527.53 g/mol
Exact Mass527.15
IUPAC Name2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2
InChIInChI=1S/C22H24F3N5O5S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32)
InChIKeyYHOLNHZZTWVUBP-UHFFFAOYSA-N
XLogP2.06
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide (CID 146225600) is 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The InChIKey is YHOLNHZZTWVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O5S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32).
What are the key properties of 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide has a molecular weight of 527.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide is sourced from PubChem (CID 146225600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).