2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide

C22H24F3N7O4S2 — CID 178165136

IUPAC2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide
SMILESCC1Cc2nn(-c3nnc(C(F)F)s3)c3nc(S(=O)(=O)NC4(CF)CC4)cc(c23)C(CC(=O)N(C)C)C1=O
InChIInChI=1S/C22H24F3N7O4S2/c1-10-6-13-16-11(12(17(10)34)8-15(33)31(2)3)7-14(38(35,36)30-22(9-23)4-5-22)26-19(16)32(29-13)21-28-27-20(37-21)18(24)25/h7,10,12,18,30H,4-6,8-9H2,1-3H3
InChIKeyHDVWURATMRHPSV-UHFFFAOYSA-N
MW571.61 g/mol
LogP2.31
Rot. Bonds8

About 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide

2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide (PubChem CID 178165136) has the molecular formula C22H24F3N7O4S2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide
PubChem CID178165136
Molecular FormulaC22H24F3N7O4S2
Molecular Weight571.61 g/mol
Exact Mass571.13
IUPAC Name2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide
SMILESCC1Cc2nn(-c3nnc(C(F)F)s3)c3nc(S(=O)(=O)NC4(CF)CC4)cc(c23)C(CC(=O)N(C)C)C1=O
InChIInChI=1S/C22H24F3N7O4S2/c1-10-6-13-16-11(12(17(10)34)8-15(33)31(2)3)7-14(38(35,36)30-22(9-23)4-5-22)26-19(16)32(29-13)21-28-27-20(37-21)18(24)25/h7,10,12,18,30H,4-6,8-9H2,1-3H3
InChIKeyHDVWURATMRHPSV-UHFFFAOYSA-N
XLogP2.31
TPSA140.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide (CID 178165136) is 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide is CC1Cc2nn(-c3nnc(C(F)F)s3)c3nc(S(=O)(=O)NC4(CF)CC4)cc(c23)C(CC(=O)N(C)C)C1=O.
What is the InChIKey of 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide?
The InChIKey is HDVWURATMRHPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O4S2/c1-10-6-13-16-11(12(17(10)34)8-15(33)31(2)3)7-14(38(35,36)30-22(9-23)4-5-22)26-19(16)32(29-13)21-28-27-20(37-21)18(24)25/h7,10,12,18,30H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide?
2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide has a molecular weight of 571.61 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-11-methyl-10-oxo-2,3,5-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 178165136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).