7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

C21H27BrF2N6O5SSi — CID 176620711

IUPAC7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCn1nc(C(=O)NNC(=O)C(F)F)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21
InChIInChI=1S/C21H27BrF2N6O5SSi/c1-29-17-14(16(28-29)19(31)26-27-20(32)18(23)24)9-13(10-15(17)22)36(33,34)30(21(11-25)5-6-21)12-35-7-8-37(2,3)4/h9-10,18H,5-8,12H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyQONCZFJSIRDRIX-UHFFFAOYSA-N
MW621.54 g/mol
LogP2.72
Rot. Bonds10

About 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 176620711) has the molecular formula C21H27BrF2N6O5SSi and a molecular weight of 621.54 g/mol. Its IUPAC name is 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID176620711
Molecular FormulaC21H27BrF2N6O5SSi
Molecular Weight621.54 g/mol
Exact Mass620.07
IUPAC Name7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILESCn1nc(C(=O)NNC(=O)C(F)F)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21
InChIInChI=1S/C21H27BrF2N6O5SSi/c1-29-17-14(16(28-29)19(31)26-27-20(32)18(23)24)9-13(10-15(17)22)36(33,34)30(21(11-25)5-6-21)12-35-7-8-37(2,3)4/h9-10,18H,5-8,12H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyQONCZFJSIRDRIX-UHFFFAOYSA-N
XLogP2.72
TPSA146.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 174111555
7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 169044959
N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 169045069
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
CID 169044920
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-propan-2-yl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 169044963
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 169044768
3-bromo-N-[4-[pyrimidin-2-yl(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxamide
CID 154407206
methyl 5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carboxylate
CID 170590267
tert-butyl 3-cyano-3-[4-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-pyridinyl]azetidine-1-carboxylate
CID 86693737
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
CID 175726978
3-tert-butyl-N'-[2-(4-fluorophenoxy)propanoyl]-1-methylpyrazole-5-carbohydrazide
CID 87011046
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 176620711) is 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is Cn1nc(C(=O)NNC(=O)C(F)F)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(Br)c21.
What is the InChIKey of 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is QONCZFJSIRDRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF2N6O5SSi/c1-29-17-14(16(28-29)19(31)26-27-20(32)18(23)24)9-13(10-15(17)22)36(33,34)30(21(11-25)5-6-21)12-35-7-8-37(2,3)4/h9-10,18H,5-8,12H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 621.54 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 176620711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).